| Title
A single sentence description.
|
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed random structure |
|---|---|
| Description | This test computes the potential energy and forces of a periodic orthogonal box of 64 silicon atoms. The atomic positions for this test were obtained by first initializing the atoms in a 2x2x2 unit cell diamond configuration with a lattice constant of 5.431 Angstroms (conventional unit cell). The box dimensions were then held fixed and dynamics were performed in LAMMPS (http://lammps.sandia.gov) under a Tersoff (T2) potential by heating the atoms to ~4100K using a Langevin thermostat for 2000 time steps (each time step was 0.001ps). The system was then cooled to 0K using a Langevin thermostat for 15000 timesteps. Finally, static minimization of the positions (using the conjugate gradient algorithm in LAMMPS) was performed under the T2 potential. |
| 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 the test driver source (TriclinicPBCEnergyAndForces__TD_892847239811_000) for required formatting of extended 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_248031166031_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.
| TriclinicPBCEnergyAndForces_random_64atom_Si__TE_248031166031_000 |
| Citable Link | https://openkim.org/cite/TE_248031166031_000 |
| KIM Item Type | Test |
| Driver | TriclinicPBCEnergyAndForces__TD_892847239811_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 |
| TriclinicPBCEnergyAndForces_random_64atom_Si__TE_248031166031_000.txz | Tar+XZ | Linux and OS X archive |
| TriclinicPBCEnergyAndForces_random_64atom_Si__TE_248031166031_000.zip | Zip | Windows archive |
This Test requires a Test Driver. Archives for the Test Driver TriclinicPBCEnergyAndForces__TD_892847239811_000 appear below.
| TriclinicPBCEnergyAndForces__TD_892847239811_000.txz | Tar+XZ | Linux and OS X archive |
| TriclinicPBCEnergyAndForces__TD_892847239811_000.zip | Zip | Windows archive |