Element = Lattice = Model = Element: Cu Lattice: hcp Model: EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001 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: -3.517974 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.53810669] Tmp Energy: -3.5179741129614706 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.517974 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.53810667] Tmp Energy: -3.517974112961465 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.517974 Iterations: 32 Function evaluations: 70 Tmp Lattice Constants: [2.53810668] Tmp Energy: -3.517974112961464 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.517974 Iterations: 34 Function evaluations: 75 Tmp Lattice Constants: [2.53810671] Tmp Energy: -3.517974112961463 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.517974 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [2.53810668] Tmp Energy: -3.51797411296147 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.5381066918373136, 3.315768697463917] Optimization terminated successfully. Current function value: -3.517976 Iterations: 75 Function evaluations: 152 Tmp Lattice Constants: [2.5386276 4.14300891] Tmp Energy: -3.5179757482528276 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.5381066918373136, 3.5230042410554114] Optimization terminated successfully. Current function value: -3.517976 Iterations: 76 Function evaluations: 155 Tmp Lattice Constants: [2.53862757 4.14300883] Tmp Energy: -3.517975748252823 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.5381066918373136, 3.7302397846469066] Optimization terminated successfully. Current function value: -3.517976 Iterations: 69 Function evaluations: 145 Tmp Lattice Constants: [2.53862755 4.14300889] Tmp Energy: -3.5179757482528244 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.5381066918373136, 3.937475328238401] Optimization terminated successfully. Current function value: -3.517976 Iterations: 70 Function evaluations: 147 Tmp Lattice Constants: [2.53862755 4.14300892] Tmp Energy: -3.5179757482528284 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.5381066918373136, 4.144710871829896] Optimization terminated successfully. Current function value: -3.517976 Iterations: 68 Function evaluations: 146 Tmp Lattice Constants: [2.53862762 4.14300881] Tmp Energy: -3.5179757482528213 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.5381066918373136, 4.351946415421391] Optimization terminated successfully. Current function value: -3.517976 Iterations: 71 Function evaluations: 150 Tmp Lattice Constants: [2.53862757 4.14300886] Tmp Energy: -3.517975748252824 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.5381066918373136, 4.559181959012887] Optimization terminated successfully. Current function value: -3.517976 Iterations: 70 Function evaluations: 151 Tmp Lattice Constants: [2.5386276 4.14300893] Tmp Energy: -3.5179757482528267 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.5381066918373136, 4.76641750260438] Optimization terminated successfully. Current function value: -3.517976 Iterations: 69 Function evaluations: 148 Tmp Lattice Constants: [2.53862758 4.14300882] Tmp Energy: -3.517975748252825 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.5381066918373136, 4.973653046195875] Optimization terminated successfully. Current function value: -3.517976 Iterations: 74 Function evaluations: 155 Tmp Lattice Constants: [2.53862755 4.14300892] Tmp Energy: -3.517975748252824 -------- Lattice Constants: [2.53862755 4.14300892] Energy: -3.5179757482528284 Lattice Constants: 2.538627553002923 4.143008918296401 [ { "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" 2.538627553002923 "source-unit" "angstrom" } "c" { "source-value" 4.143008918296401 "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" 3.5179757482528284 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Cu" "Cu" ] } "a" { "source-value" 2.538627553002923 "source-unit" "angstrom" } "c" { "source-value" 4.143008918296401 "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" } } ]