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ClusterEnergyAndForces_5atom_Si__TE_549655497795_000

Title
A single sentence description.
Conjugate gradient relaxation of random atomic cluster of Si atoms
Description Computes the potential energy and forces of a random cluster of Si atoms and performs
a conjugate gradient relaxation of the positions. The positions of the atoms in this Test were
obtained by first randomly initializing a set of Si atoms in a cubic box of side length
3 Angstroms (fixed, reflective boundary conditions). Dynamics were then performed
in LAMMPS (http://lammps.sandia.gov) under a Tersoff (T2) potential by heating the system to ~4100K
under a Langevin thermostat for 86 timesteps (each timestep = 0.001ps). Finally, the
atomic positions were extracted and are used as the initial positions for the relaxation.
Species
The supported atomic species.
Si
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
See test driver source (ClusterEnergyAndForces__TD_000043093022_000) for required formatting of xyz file. This
kimspec file was generated automatically using the openkim-pipeline `testgenie` utility
along with the template files in the test driver directory.
Contributor Daniel S. Karls
Maintainer Daniel S. Karls
Published on KIM 2014
How to Cite Click here to download this citation in BibTeX format.
Funding Not available
Short KIM ID
The unique KIM identifier code.
TE_549655497795_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.
ClusterEnergyAndForces_5atom_Si__TE_549655497795_000
Citable Link https://openkim.org/cite/TE_549655497795_000
KIM Item TypeTest
DriverClusterEnergyAndForces__TD_000043093022_000
Properties
Properties as defined in kimspec.edn. These properties are inhereted from the Test Driver.
KIM API Version1.5
Programming Language(s)
The programming languages used in the code and the percentage of the code written in each one.
100.00% Python


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ClusterEnergyAndForces__TD_000043093022_000.zip Zip Windows archive
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