Element = Lattice = Model = Element: Cu Lattice: hcp Model: EAM_Dynamo_HoytGarvinWebb_2003_PbCu__MO_119135752160_005 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: -3.536933 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.55401177] Tmp Energy: -3.5369327662952323 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.536933 Iterations: 34 Function evaluations: 72 Tmp Lattice Constants: [2.55401169] Tmp Energy: -3.5369327662952377 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.536933 Iterations: 33 Function evaluations: 73 Tmp Lattice Constants: [2.55401171] Tmp Energy: -3.5369327662952226 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.536933 Iterations: 33 Function evaluations: 70 Tmp Lattice Constants: [2.55401171] Tmp Energy: -3.536932766295239 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.536933 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [2.5540117] Tmp Energy: -3.5369327662952417 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.554011699557303, 3.3365469125407174] Optimization terminated successfully. Current function value: -3.536979 Iterations: 66 Function evaluations: 144 Tmp Lattice Constants: [2.55700197 4.16084531] Tmp Energy: -3.536979237328543 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.554011699557303, 3.545081094574512] Optimization terminated successfully. Current function value: -3.536979 Iterations: 74 Function evaluations: 156 Tmp Lattice Constants: [2.55700206 4.16084534] Tmp Energy: -3.5369792373285645 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.554011699557303, 3.7536152766083073] Optimization terminated successfully. Current function value: -3.536979 Iterations: 68 Function evaluations: 142 Tmp Lattice Constants: [2.55700206 4.1608453 ] Tmp Energy: -3.5369792373285804 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.554011699557303, 3.9621494586421018] Optimization terminated successfully. Current function value: -3.536979 Iterations: 69 Function evaluations: 146 Tmp Lattice Constants: [2.55700202 4.16084534] Tmp Energy: -3.5369792373285573 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.554011699557303, 4.170683640675897] Optimization terminated successfully. Current function value: -3.536979 Iterations: 68 Function evaluations: 144 Tmp Lattice Constants: [2.55700203 4.16084528] Tmp Energy: -3.536979237328566 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.554011699557303, 4.379217822709692] Optimization terminated successfully. Current function value: -3.536979 Iterations: 73 Function evaluations: 150 Tmp Lattice Constants: [2.55700204 4.16084513] Tmp Energy: -3.536979237328558 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.554011699557303, 4.5877520047434865] Optimization terminated successfully. Current function value: -3.536979 Iterations: 75 Function evaluations: 162 Tmp Lattice Constants: [2.55700206 4.1608453 ] Tmp Energy: -3.5369792373285645 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.554011699557303, 4.796286186777281] Optimization terminated successfully. Current function value: -3.536979 Iterations: 77 Function evaluations: 155 Tmp Lattice Constants: [2.55700206 4.16084523] Tmp Energy: -3.5369792373285733 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.554011699557303, 5.0048203688110755] Optimization terminated successfully. Current function value: -3.536979 Iterations: 74 Function evaluations: 159 Tmp Lattice Constants: [2.55700207 4.16084538] Tmp Energy: -3.5369792373285587 -------- Lattice Constants: [2.55700206 4.1608453 ] Energy: -3.5369792373285804 Lattice Constants: 2.5570020622747425 4.16084529724451 [ { "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" 2.5570020622747425 "source-unit" "angstrom" } "c" { "source-value" 4.16084529724451 "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" 3.5369792373285804 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Cu" "Cu" ] } "a" { "source-value" 2.5570020622747425 "source-unit" "angstrom" } "c" { "source-value" 4.16084529724451 "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" } } ]