| Title
A single sentence description.
|
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed sh structure |
|---|---|
| Description | This test computes the potential energy and forces of a periodic triclinic box of silicon atoms. The box dimensions and atomic positions were obtained by perturbing a 64-atom simple hexagonal supercell (4x4x4 1-atom unit cells) constructed using a lattice constant of a=2.639 Angstroms with c/a=0.94 (equilibrium LDA-DFT values quoted in H. Balamane, T. Halicioglu, and W. Tiller, Phys. Rev. B 46, 2250 (1992).). Each atomic position was perturbed in a random direction with a magnitude of displacement no greater than 0.5 Angstroms. Each of the three supercell vectors was also perturbed randomly with a magnitude of displacement no greater than 0.5 Angstroms. |
| 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_917900611141_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_sh_64atom_Si__TE_917900611141_000 |
| Citable Link | https://openkim.org/cite/TE_917900611141_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_sh_64atom_Si__TE_917900611141_000.txz | Tar+XZ | Linux and OS X archive |
| TriclinicPBCEnergyAndForces_sh_64atom_Si__TE_917900611141_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 |