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TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_537577604193_000

Title
A single sentence description.
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc 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 conventional bcc unit cell at a lattice constant of 3.088 Angstroms (equilibrium LDA-DFT value 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_537577604193_000
Extended KIM ID
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TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_537577604193_000
Citable Link https://openkim.org/cite/TE_537577604193_000
KIM Item TypeTest
DriverTriclinicPBCEnergyAndForces__TD_892847239811_000
Properties
Properties as defined in kimspec.edn. These properties are inhereted from the Test Driver.
KIM API Version1.5
Programming Language(s)
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100.00% Python


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