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LammpsExample: cohesive energy and equilibrium lattice constant of fcc Argon
Description This example Test illustrates the use of LAMMPS in the Openkim Pipeline to compute
the cohesive energy of fcc Argon using conjugate gradient minimization with an initial
guess of 5.3 Angstroms for the equilibrium lattice constant. The fractional coordinates
of the atoms are held fixed during the minimization.
The supported atomic species.
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
Contributor Daniel S. Karls
Maintainer Daniel S. Karls
Published on KIM 2015
How to Cite Click here to download this citation in BibTeX format.
Funding Not available
Short KIM ID
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Extended KIM ID
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Citable Link https://openkim.org/cite/TE_565333229701_003
KIM Item TypeTest
Properties as defined in kimspec.edn. These properties are inhereted from the Test Driver.
KIM API Version1.9.0
Simulator Name
The name of the simulator as defined in kimspec.edn. This Simulator Name is inhereted from the Test Driver.
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 LammpsExample__TE_565333229701_002

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