Element = Lattice = Model = Element: Ni Lattice: hcp Model: EAM_Dynamo_Ackland_Tichy_Ni__MO_977363131043_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: -4.362028 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.51598006] Tmp Energy: -4.36202766994 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -4.362028 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [2.51598007] Tmp Energy: -4.36202766994 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -4.362028 Iterations: 33 Function evaluations: 73 Tmp Lattice Constants: [2.51598009] Tmp Energy: -4.36202766994 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -4.362028 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [2.5159801] Tmp Energy: -4.36202766994 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -4.362028 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [2.51598009] Tmp Energy: -4.36202766994 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.5159800658933826, 3.286862594374819] Optimization terminated successfully. Current function value: -4.368274 Iterations: 74 Function evaluations: 158 Tmp Lattice Constants: [2.48994964 4.19503784] Tmp Energy: -4.36827445416 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.5159800658933826, 3.4922915065232445] Optimization terminated successfully. Current function value: -4.368274 Iterations: 68 Function evaluations: 151 Tmp Lattice Constants: [2.48994961 4.19503779] Tmp Energy: -4.36827445416 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.5159800658933826, 3.697720418671671] Optimization terminated successfully. Current function value: -4.368274 Iterations: 71 Function evaluations: 155 Tmp Lattice Constants: [2.48994962 4.19503774] Tmp Energy: -4.36827445416 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.5159800658933826, 3.9031493308200966] Optimization terminated successfully. Current function value: -4.368274 Iterations: 66 Function evaluations: 141 Tmp Lattice Constants: [2.48994963 4.19503778] Tmp Energy: -4.36827445416 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.5159800658933826, 4.108578242968523] Optimization terminated successfully. Current function value: -4.368274 Iterations: 69 Function evaluations: 148 Tmp Lattice Constants: [2.48994963 4.19503776] Tmp Energy: -4.36827445416 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.5159800658933826, 4.31400715511695] Optimization terminated successfully. Current function value: -4.368274 Iterations: 67 Function evaluations: 143 Tmp Lattice Constants: [2.48994963 4.19503773] Tmp Energy: -4.36827445416 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.5159800658933826, 4.519436067265376] Optimization terminated successfully. Current function value: -4.368274 Iterations: 76 Function evaluations: 159 Tmp Lattice Constants: [2.48994963 4.19503777] Tmp Energy: -4.36827445416 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.5159800658933826, 4.724864979413801] Optimization terminated successfully. Current function value: -4.368274 Iterations: 66 Function evaluations: 148 Tmp Lattice Constants: [2.48994964 4.19503779] Tmp Energy: -4.36827445416 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.5159800658933826, 4.930293891562227] Optimization terminated successfully. Current function value: -4.368274 Iterations: 74 Function evaluations: 162 Tmp Lattice Constants: [2.48994964 4.19503774] Tmp Energy: -4.36827445416 -------- Lattice Constants: [2.48994964 4.19503774] Energy: -4.36827445416 Lattice Constants: 2.48994964397 4.19503774261 [ { "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" 2.489949643970203 "source-unit" "angstrom" } "c" { "source-value" 4.195037742606347 "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" 4.368274454156942 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ni" "Ni" ] } "a" { "source-value" 2.489949643970203 "source-unit" "angstrom" } "c" { "source-value" 4.195037742606347 "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" } } ]