| 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 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. |
| 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_677824819309_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_7atom_Si__TE_677824819309_000 |
| Citable Link | https://openkim.org/cite/TE_677824819309_000 |
| KIM Item Type | Test |
| Driver | ClusterEnergyAndForces__TD_000043093022_000 |
| Properties
Properties as defined in kimspec.edn.
These properties are inhereted from the Test Driver.
| |
| KIM API Version | 1.5 |
| Programming Language(s)
The programming languages used in the code and the percentage of the code written in each one.
| 100.00% Python |
| ClusterEnergyAndForces_7atom_Si__TE_677824819309_000.txz | Tar+XZ | Linux and OS X archive |
| ClusterEnergyAndForces_7atom_Si__TE_677824819309_000.zip | Zip | Windows archive |
This Test requires a Test Driver. Archives for the Test Driver ClusterEnergyAndForces__TD_000043093022_000 appear below.
| ClusterEnergyAndForces__TD_000043093022_000.txz | Tar+XZ | Linux and OS X archive |
| ClusterEnergyAndForces__TD_000043093022_000.zip | Zip | Windows archive |