{ "title" "Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure" "extended-id" "TriclinicPBCEnergyAndForces_bcc_2atom_Si__TE_460626298310_001" "test-driver" "TriclinicPBCEnergyAndForces__TD_892847239811_001" "species" [ "Si" ] "creator" "Daniel Karls" "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." "disclaimer" "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." "contributor-id" "4d62befd-21c4-42b8-a472-86132e6591f3" "maintainer-id" "4d62befd-21c4-42b8-a472-86132e6591f3" "publication-year" "2014" "kim-api-version" "1.9.0" "pipeline-api-version" "1.0" "domain" "openkim.org" }