Element = Lattice = Model = Element: Cu Lattice: hcp Model: EAM_Dynamo_FoilesBaskesDaw_1986Universal3_Cu__MO_666348409573_004 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: -3.536881 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.5539721] Tmp Energy: -3.536881342070304 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.536881 Iterations: 35 Function evaluations: 74 Tmp Lattice Constants: [2.5539721] Tmp Energy: -3.5368813420703122 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.536881 Iterations: 32 Function evaluations: 70 Tmp Lattice Constants: [2.55397211] Tmp Energy: -3.536881342070303 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.536881 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [2.55397207] Tmp Energy: -3.536881342070302 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.536881 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.5539721] Tmp Energy: -3.536881342070301 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.5539721024339093, 3.336495183075333] Optimization terminated successfully. Current function value: -3.536928 Iterations: 72 Function evaluations: 156 Tmp Lattice Constants: [2.55697866 4.16076354] Tmp Energy: -3.5369280766631275 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.5539721024339093, 3.545026132017541] Optimization terminated successfully. Current function value: -3.536928 Iterations: 72 Function evaluations: 153 Tmp Lattice Constants: [2.55697869 4.16076352] Tmp Energy: -3.536928076663132 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.5539721024339093, 3.7535570809597494] Optimization terminated successfully. Current function value: -3.536928 Iterations: 73 Function evaluations: 152 Tmp Lattice Constants: [2.55697862 4.16076358] Tmp Energy: -3.536928076663118 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.5539721024339093, 3.9620880299019574] Optimization terminated successfully. Current function value: -3.536928 Iterations: 66 Function evaluations: 144 Tmp Lattice Constants: [2.55697869 4.16076344] Tmp Energy: -3.536928076663125 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.5539721024339093, 4.170618978844166] Optimization terminated successfully. Current function value: -3.536928 Iterations: 65 Function evaluations: 140 Tmp Lattice Constants: [2.55697866 4.16076361] Tmp Energy: -3.5369280766631306 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.5539721024339093, 4.379149927786375] Optimization terminated successfully. Current function value: -3.536928 Iterations: 71 Function evaluations: 145 Tmp Lattice Constants: [2.5569787 4.16076347] Tmp Energy: -3.536928076663122 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.5539721024339093, 4.587680876728583] Optimization terminated successfully. Current function value: -3.536928 Iterations: 72 Function evaluations: 154 Tmp Lattice Constants: [2.55697867 4.16076349] Tmp Energy: -3.5369280766631306 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.5539721024339093, 4.79621182567079] Optimization terminated successfully. Current function value: -3.536928 Iterations: 74 Function evaluations: 152 Tmp Lattice Constants: [2.55697867 4.16076349] Tmp Energy: -3.5369280766631297 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.5539721024339093, 5.004742774612999] Optimization terminated successfully. Current function value: -3.536928 Iterations: 69 Function evaluations: 152 Tmp Lattice Constants: [2.55697863 4.16076346] Tmp Energy: -3.5369280766631213 -------- Lattice Constants: [2.55697869 4.16076352] Energy: -3.536928076663132 Lattice Constants: 2.556978685851691 4.160763522897445 [ { "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" 2.556978685851691 "source-unit" "angstrom" } "c" { "source-value" 4.160763522897445 "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" 3.536928076663132 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Cu" "Cu" ] } "a" { "source-value" 2.556978685851691 "source-unit" "angstrom" } "c" { "source-value" 4.160763522897445 "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" } } ]