Element = Lattice = Model = Element: Ni Lattice: hcp Model: EAM_Dynamo_AdamsFoilesWolfer_1989Universal6_Ni__MO_258836200237_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: -4.447443 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [2.48775794] Tmp Energy: -4.447442956996865 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -4.447443 Iterations: 34 Function evaluations: 75 Tmp Lattice Constants: [2.48775795] Tmp Energy: -4.4474429569968565 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -4.447443 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [2.48775794] Tmp Energy: -4.447442956996862 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -4.447443 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.48775795] Tmp Energy: -4.447442956996862 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -4.447443 Iterations: 36 Function evaluations: 78 Tmp Lattice Constants: [2.48775795] Tmp Energy: -4.447442956996868 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.487757954001425, 3.24999338178867] Optimization terminated successfully. Current function value: -4.447463 Iterations: 75 Function evaluations: 157 Tmp Lattice Constants: [2.4892474 4.05760761] Tmp Energy: -4.447462501756434 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.487757954001425, 3.453117968150462] Optimization terminated successfully. Current function value: -4.447463 Iterations: 66 Function evaluations: 144 Tmp Lattice Constants: [2.48924735 4.05760773] Tmp Energy: -4.447462501756414 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.487757954001425, 3.6562425545122537] Optimization terminated successfully. Current function value: -4.447463 Iterations: 72 Function evaluations: 152 Tmp Lattice Constants: [2.48924737 4.05760773] Tmp Energy: -4.447462501756432 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.487757954001425, 3.8593671408740455] Optimization terminated successfully. Current function value: -4.447463 Iterations: 66 Function evaluations: 140 Tmp Lattice Constants: [2.48924746 4.05760757] Tmp Energy: -4.447462501756405 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.487757954001425, 4.062491727235837] Optimization terminated successfully. Current function value: -4.447463 Iterations: 67 Function evaluations: 143 Tmp Lattice Constants: [2.48924744 4.05760773] Tmp Energy: -4.447462501756422 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.487757954001425, 4.265616313597629] Optimization terminated successfully. Current function value: -4.447463 Iterations: 70 Function evaluations: 151 Tmp Lattice Constants: [2.48924741 4.05760761] Tmp Energy: -4.447462501756419 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.487757954001425, 4.468740899959421] Optimization terminated successfully. Current function value: -4.447463 Iterations: 67 Function evaluations: 146 Tmp Lattice Constants: [2.48924745 4.05760763] Tmp Energy: -4.447462501756424 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.487757954001425, 4.671865486321213] Optimization terminated successfully. Current function value: -4.447463 Iterations: 75 Function evaluations: 156 Tmp Lattice Constants: [2.48924742 4.05760773] Tmp Energy: -4.447462501756424 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.487757954001425, 4.874990072683005] Optimization terminated successfully. Current function value: -4.447463 Iterations: 71 Function evaluations: 155 Tmp Lattice Constants: [2.48924741 4.05760765] Tmp Energy: -4.447462501756424 -------- Lattice Constants: [2.4892474 4.05760761] Energy: -4.447462501756434 Lattice Constants: 2.4892474022072983 4.057607613120479 [ { "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" [ "Ni" "Ni" ] } "a" { "source-value" 2.4892474022072983 "source-unit" "angstrom" } "c" { "source-value" 4.057607613120479 "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" 4.447462501756434 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ni" "Ni" ] } "a" { "source-value" 2.4892474022072983 "source-unit" "angstrom" } "c" { "source-value" 4.057607613120479 "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" } } ]