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Cohesive energy and equilibrium lattice constant of hexagonal 2D crystalline layers v002
Description Given atomic species and structure type (graphene-like, 2H, or 1T) of a 2D hexagonal monolayer crystal, as well as an initial guess at the lattice spacing, this Test Driver calculates the equilibrium lattice spacing and cohesive energy using Polak-Ribiere conjugate gradient minimization in LAMMPS
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
Contributor I Nikiforov
Maintainer I Nikiforov
Published on KIM 2019
How to Cite

This Test Driver is archived in OpenKIM [1-3].

[1] Nikiforov I. Cohesive energy and equilibrium lattice constant of hexagonal 2D crystalline layers v002. OpenKIM; 2019. doi:10.25950/dd36239b

[2] Tadmor EB, Elliott RS, Sethna JP, Miller RE, Becker CA. The potential of atomistic simulations and the Knowledgebase of Interatomic Models. JOM. 2011;63(7):17. doi:10.1007/s11837-011-0102-6

[3] Elliott RS, Tadmor EB. Knowledgebase of Interatomic Models (KIM) Application Programming Interface (API). OpenKIM; 2011. doi:10.25950/ff8f563a

Click here to download the above citation in BibTeX format.
Funding Not available
Short KIM ID
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Extended KIM ID
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DOI 10.25950/dd36239b
KIM Item TypeTest Driver
Properties as defined in kimspec.edn.
KIM API Version2.0
Simulator Name
The name of the simulator as defined in kimspec.edn.
Programming Language(s)
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100.00% Shell
Previous Version LatticeConstant2DHexagonalEnergy__TD_034540307932_001

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