Element = Lattice = Model = Element: Cl Lattice: hcp Model: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 Relaxation with c/a ratio fixed Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.0] Creating new atoms: (1, 1, 1) Optimization terminated successfully. Current function value: -37.332619 Iterations: 31 Function evaluations: 66 Tmp Lattice Constants: [1.98403835] Tmp Energy: -37.332618926330824 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -37.332619 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [1.98403836] Tmp Energy: -37.33261892633089 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -37.332619 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [1.98403837] Tmp Energy: -37.332618926330916 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -37.332619 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [1.98403836] Tmp Energy: -37.33261892633093 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -37.332619 Iterations: 37 Function evaluations: 80 Tmp Lattice Constants: [1.98403837] Tmp Energy: -37.332618926330916 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [1.9840383564354842, 2.591936855134461] Optimization terminated successfully. Current function value: -37.332619 Iterations: 69 Function evaluations: 149 Tmp Lattice Constants: [1.98402517 3.23996414] Tmp Energy: -37.3326189906426 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [1.9840383564354842, 2.7539329085803645] Optimization terminated successfully. Current function value: -37.332619 Iterations: 70 Function evaluations: 158 Tmp Lattice Constants: [1.98402517 3.23996414] Tmp Energy: -37.33261899064251 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [1.9840383564354842, 2.9159289620262685] Optimization terminated successfully. Current function value: -37.332619 Iterations: 65 Function evaluations: 141 Tmp Lattice Constants: [1.98402516 3.23996416] Tmp Energy: -37.33261899064262 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [1.9840383564354842, 3.077925015472172] Optimization terminated successfully. Current function value: -37.332619 Iterations: 71 Function evaluations: 146 Tmp Lattice Constants: [1.98402515 3.2399641 ] Tmp Energy: -37.332618990642494 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [1.9840383564354842, 3.239921068918076] Optimization terminated successfully. Current function value: -37.332619 Iterations: 68 Function evaluations: 143 Tmp Lattice Constants: [1.98402516 3.23996415] Tmp Energy: -37.33261899064256 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [1.9840383564354842, 3.40191712236398] Optimization terminated successfully. Current function value: -37.332619 Iterations: 73 Function evaluations: 152 Tmp Lattice Constants: [1.98402516 3.23996413] Tmp Energy: -37.33261899064255 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [1.9840383564354842, 3.563913175809884] Optimization terminated successfully. Current function value: -37.332619 Iterations: 73 Function evaluations: 154 Tmp Lattice Constants: [1.98402516 3.23996415] Tmp Energy: -37.33261899064255 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [1.9840383564354842, 3.725909229255787] Optimization terminated successfully. Current function value: -37.332619 Iterations: 74 Function evaluations: 152 Tmp Lattice Constants: [1.98402516 3.23996416] Tmp Energy: -37.33261899064264 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [1.9840383564354842, 3.887905282701691] Optimization terminated successfully. Current function value: -37.332619 Iterations: 70 Function evaluations: 150 Tmp Lattice Constants: [1.98402516 3.23996415] Tmp Energy: -37.33261899064255 -------- Lattice Constants: [1.98402516 3.23996416] Energy: -37.33261899064264 Lattice Constants: 1.9840251643391296 3.239964161488308 [ { "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-hexagonal-crystal-npt" "instance-id" 1 "cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Cl" "Cl" ] } "a" { "source-value" 1.9840251643391296 "source-unit" "angstrom" } "c" { "source-value" 3.239964161488308 "source-unit" "angstrom" } "basis-atom-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] [ 0.6666666666666666 0.3333333333333333 0.5 ] ] } "space-group" { "source-value" "P63/mmc" } "temperature" { "source-value" 0 "source-unit" "K" } } { "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-free-energy-hexagonal-crystal" "instance-id" 2 "cohesive-free-energy" { "source-value" 37.33261899064264 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Cl" "Cl" ] } "a" { "source-value" 1.9840251643391296 "source-unit" "angstrom" } "c" { "source-value" 3.239964161488308 "source-unit" "angstrom" } "basis-atom-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] [ 0.6666666666666666 0.3333333333333333 0.5 ] ] } "space-group" { "source-value" "P63/mmc" } "temperature" { "source-value" 0 "source-unit" "K" } } ]