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.|
The supported atomic species.
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|See the test driver source (TriclinicPBCEnergyAndForces__TD_892847239811_001) 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.|
|Item Citation||Click here to download a citation in BibTeX format.|
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|Extended KIM ID
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|KIM Item Type||Test|
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|KIM API Version||1.9.0|
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|Model||Test Results||Link to Test Results page||Benchmark time
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Measured in Millions of Whetstone Instructions (MWI)
|TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_398648437297_001.txz||Tar+XZ||Linux and OS X archive|
This Test requires a Test Driver. Archives for the Test Driver TriclinicPBCEnergyAndForces__TD_892847239811_001 appear below.
|TriclinicPBCEnergyAndForces__TD_892847239811_001.txz||Tar+XZ||Linux and OS X archive|