A single sentence description.
|Conjugate gradient relaxation of random atomic cluster of Si atoms|
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
6.2 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 190 timesteps (each timestep = 0.001ps). Finally, the
atomic positions were extracted and are used as the initial positions for the relaxation.
The supported atomic species.
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.
Daniel S. Karls|
Daniel S. Karls|
|Published on KIM||2014|
|How to Cite||Click here to download this citation in BibTeX format.|
|Short KIM ID
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|Extended KIM ID
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|KIM Item Type||Test|
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|KIM API Version||1.5|
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|ClusterEnergyAndForces_3atom_Si__TE_234587886945_000.txz||Tar+XZ||Linux and OS X archive|