Element = Lattice = Model = Element: Cu Lattice: hcp Model: EAM_Dynamo_AcklandVitek_1990_Cu__MO_642748370624_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: -3.508946 Iterations: 34 Function evaluations: 75 Tmp Lattice Constants: [2.56191173] Tmp Energy: -3.508946377039157 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.508946 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.56191172] Tmp Energy: -3.5089463770391616 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.508946 Iterations: 32 Function evaluations: 68 Tmp Lattice Constants: [2.56191174] Tmp Energy: -3.508946377039161 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.508946 Iterations: 33 Function evaluations: 69 Tmp Lattice Constants: [2.56191173] Tmp Energy: -3.508946377039159 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.508946 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [2.56191174] Tmp Energy: -3.5089463770391585 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.5619117184542115, 3.3468674540104626] Optimization terminated successfully. Current function value: -3.510543 Iterations: 71 Function evaluations: 151 Tmp Lattice Constants: [2.54555278 4.247574 ] Tmp Energy: -3.510542896673284 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.5619117184542115, 3.556046669886116] Optimization terminated successfully. Current function value: -3.510543 Iterations: 74 Function evaluations: 153 Tmp Lattice Constants: [2.54555276 4.247574 ] Tmp Energy: -3.5105428966732792 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.5619117184542115, 3.76522588576177] Optimization terminated successfully. Current function value: -3.510543 Iterations: 69 Function evaluations: 150 Tmp Lattice Constants: [2.5455528 4.24757406] Tmp Energy: -3.510542896673278 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.5619117184542115, 3.9744051016374238] Optimization terminated successfully. Current function value: -3.510543 Iterations: 71 Function evaluations: 148 Tmp Lattice Constants: [2.54555278 4.24757403] Tmp Energy: -3.5105428966732832 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.5619117184542115, 4.183584317513078] Optimization terminated successfully. Current function value: -3.510543 Iterations: 72 Function evaluations: 152 Tmp Lattice Constants: [2.54555278 4.24757399] Tmp Energy: -3.5105428966732806 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.5619117184542115, 4.392763533388732] Optimization terminated successfully. Current function value: -3.510543 Iterations: 71 Function evaluations: 160 Tmp Lattice Constants: [2.54555279 4.24757408] Tmp Energy: -3.510542896673284 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.5619117184542115, 4.601942749264386] Optimization terminated successfully. Current function value: -3.510543 Iterations: 71 Function evaluations: 147 Tmp Lattice Constants: [2.54555277 4.24757409] Tmp Energy: -3.510542896673281 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.5619117184542115, 4.811121965140039] Optimization terminated successfully. Current function value: -3.510543 Iterations: 72 Function evaluations: 151 Tmp Lattice Constants: [2.54555278 4.24757399] Tmp Energy: -3.5105428966732806 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.5619117184542115, 5.020301181015693] Optimization terminated successfully. Current function value: -3.510543 Iterations: 71 Function evaluations: 151 Tmp Lattice Constants: [2.54555278 4.24757401] Tmp Energy: -3.510542896673283 -------- Lattice Constants: [2.54555278 4.247574 ] Energy: -3.510542896673284 Lattice Constants: 2.545552782999642 4.247574000149765 [ { "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" 2.545552782999642 "source-unit" "angstrom" } "c" { "source-value" 4.247574000149765 "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" 3.510542896673284 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Cu" "Cu" ] } "a" { "source-value" 2.545552782999642 "source-unit" "angstrom" } "c" { "source-value" 4.247574000149765 "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" } } ]