{ "title" "Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure" "extended-id" "TriclinicPBCEnergyAndForces_diamond_8atom_Si__TE_156454989759_002" "test-driver" "TriclinicPBCEnergyAndForces__TD_892847239811_002" "species" [ "Si" ] "creator" "Daniel S. 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 diamond unit cell at a lattice constant of 5.46514953 Angstroms (optimized using the GGA-PBE xc functional in VASP). 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_002) 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" "2018" "kim-api-version" "2.0" "executables" ["runner"] "domain" "openkim.org" }