Element = Lattice = Model = Element: Fm Lattice: hcp Model: LennardJones612_UniversalShifted__MO_959249795837_002 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: -5.132133 Iterations: 38 Function evaluations: 84 Tmp Lattice Constants: [3.2981716] Tmp Energy: -5.13213304076 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -5.132133 Iterations: 38 Function evaluations: 82 Tmp Lattice Constants: [3.29817162] Tmp Energy: -5.13213304076 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -5.132133 Iterations: 36 Function evaluations: 76 Tmp Lattice Constants: [3.29817159] Tmp Energy: -5.13213304076 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -5.132133 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [3.29817161] Tmp Energy: -5.13213304076 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -5.132133 Iterations: 33 Function evaluations: 72 Tmp Lattice Constants: [3.29817158] Tmp Energy: -5.13213304076 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.2981715786270813, 4.308713307619221] Optimization terminated successfully. Current function value: -5.214269 Iterations: 75 Function evaluations: 158 Tmp Lattice Constants: [3.23243486 5.55969877] Tmp Energy: -5.21426942844 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.2981715786270813, 4.578007889345422] Optimization terminated successfully. Current function value: -5.214269 Iterations: 74 Function evaluations: 158 Tmp Lattice Constants: [3.23243486 5.55969868] Tmp Energy: -5.21426942844 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.2981715786270813, 4.847302471071623] Optimization terminated successfully. Current function value: -5.214269 Iterations: 69 Function evaluations: 145 Tmp Lattice Constants: [3.23243483 5.55969868] Tmp Energy: -5.21426942844 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.2981715786270813, 5.1165970527978235] Optimization terminated successfully. Current function value: -5.214269 Iterations: 70 Function evaluations: 151 Tmp Lattice Constants: [3.23243485 5.55969863] Tmp Energy: -5.21426942844 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.2981715786270813, 5.385891634524025] Optimization terminated successfully. Current function value: -5.214269 Iterations: 67 Function evaluations: 140 Tmp Lattice Constants: [3.23243483 5.55969873] Tmp Energy: -5.21426942844 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.2981715786270813, 5.655186216250227] Optimization terminated successfully. Current function value: -5.214269 Iterations: 71 Function evaluations: 153 Tmp Lattice Constants: [3.23243485 5.55969871] Tmp Energy: -5.21426942844 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.2981715786270813, 5.924480797976428] Optimization terminated successfully. Current function value: -5.214269 Iterations: 65 Function evaluations: 144 Tmp Lattice Constants: [3.23243485 5.55969868] Tmp Energy: -5.21426942844 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.2981715786270813, 6.193775379702629] Optimization terminated successfully. Current function value: -5.214269 Iterations: 66 Function evaluations: 146 Tmp Lattice Constants: [3.23243484 5.55969864] Tmp Energy: -5.21426942844 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.2981715786270813, 6.46306996142883] Optimization terminated successfully. Current function value: -5.214269 Iterations: 73 Function evaluations: 155 Tmp Lattice Constants: [3.23243486 5.55969871] Tmp Energy: -5.21426942844 -------- Lattice Constants: [3.23243485 5.55969871] Energy: -5.21426942844 Lattice Constants: 3.23243484731 5.55969870827 [ { "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" [ "Fm" "Fm" ] } "a" { "source-value" 3.2324348473062106 "source-unit" "angstrom" } "c" { "source-value" 5.5596987082732445 "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" 5.214269428440054 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Fm" "Fm" ] } "a" { "source-value" 3.2324348473062106 "source-unit" "angstrom" } "c" { "source-value" 5.5596987082732445 "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" } } ]