Element = Lattice = Model = Element: Cu Lattice: hcp Model: EAM_Dynamo_AdamsFoiles_1989Universal6_Cu__MO_145873824897_000 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: -3.536727 Iterations: 34 Function evaluations: 72 Tmp Lattice Constants: [2.55387292] Tmp Energy: -3.536726503429865 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.536727 Iterations: 35 Function evaluations: 77 Tmp Lattice Constants: [2.55387288] Tmp Energy: -3.5367265034298927 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.536727 Iterations: 32 Function evaluations: 71 Tmp Lattice Constants: [2.55387286] Tmp Energy: -3.536726503429897 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.536727 Iterations: 33 Function evaluations: 72 Tmp Lattice Constants: [2.55387287] Tmp Energy: -3.5367265034298905 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.536727 Iterations: 35 Function evaluations: 78 Tmp Lattice Constants: [2.55387288] Tmp Energy: -3.5367265034298847 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.553872860968113, 3.336365534567319] Optimization terminated successfully. Current function value: -3.536776 Iterations: 76 Function evaluations: 160 Tmp Lattice Constants: [2.55693114 4.16042684] Tmp Energy: -3.536776417945207 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.553872860968113, 3.544888380477776] Optimization terminated successfully. Current function value: -3.536776 Iterations: 72 Function evaluations: 154 Tmp Lattice Constants: [2.55693111 4.16042689] Tmp Energy: -3.5367764179451986 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.553872860968113, 3.7534112263882338] Optimization terminated successfully. Current function value: -3.536776 Iterations: 71 Function evaluations: 149 Tmp Lattice Constants: [2.55693118 4.16042684] Tmp Energy: -3.5367764179451977 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.553872860968113, 3.961934072298691] Optimization terminated successfully. Current function value: -3.536776 Iterations: 62 Function evaluations: 138 Tmp Lattice Constants: [2.55693114 4.16042693] Tmp Energy: -3.536776417945204 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.553872860968113, 4.170456918209148] Optimization terminated successfully. Current function value: -3.536776 Iterations: 77 Function evaluations: 156 Tmp Lattice Constants: [2.55693113 4.16042683] Tmp Energy: -3.536776417945209 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.553872860968113, 4.378979764119606] Optimization terminated successfully. Current function value: -3.536776 Iterations: 71 Function evaluations: 153 Tmp Lattice Constants: [2.55693108 4.16042683] Tmp Energy: -3.536776417945193 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.553872860968113, 4.5875026100300635] Optimization terminated successfully. Current function value: -3.536776 Iterations: 72 Function evaluations: 153 Tmp Lattice Constants: [2.55693117 4.16042688] Tmp Energy: -3.536776417945202 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.553872860968113, 4.79602545594052] Optimization terminated successfully. Current function value: -3.536776 Iterations: 71 Function evaluations: 154 Tmp Lattice Constants: [2.55693114 4.16042705] Tmp Energy: -3.5367764179451964 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.553872860968113, 5.004548301850978] Optimization terminated successfully. Current function value: -3.536776 Iterations: 69 Function evaluations: 157 Tmp Lattice Constants: [2.55693111 4.16042683] Tmp Energy: -3.5367764179452004 -------- Lattice Constants: [2.55693113 4.16042683] Energy: -3.536776417945209 Lattice Constants: 2.5569311310839478 4.160426828970224 [ { "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" [ "Cu" "Cu" ] } "a" { "source-value" 2.5569311310839478 "source-unit" "angstrom" } "c" { "source-value" 4.160426828970224 "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" 3.536776417945209 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Cu" "Cu" ] } "a" { "source-value" 2.5569311310839478 "source-unit" "angstrom" } "c" { "source-value" 4.160426828970224 "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" } } ]