Element = Lattice = Model = Element: Cu Lattice: hcp Model: EAM_Dynamo_Mendelev_Kramer_CuZr__MO_600021860456_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: -3.215349 Iterations: 34 Function evaluations: 72 Tmp Lattice Constants: [2.57843852] Tmp Energy: -3.21534865402 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.215349 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.57843854] Tmp Energy: -3.21534865402 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.215349 Iterations: 32 Function evaluations: 71 Tmp Lattice Constants: [2.57843852] Tmp Energy: -3.21534865402 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.215349 Iterations: 35 Function evaluations: 74 Tmp Lattice Constants: [2.57843851] Tmp Energy: -3.21534865402 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.215349 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.57843852] Tmp Energy: -3.21534865402 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.57843852341175, 3.368457981596846] Optimization terminated successfully. Current function value: -3.215377 Iterations: 76 Function evaluations: 159 Tmp Lattice Constants: [2.57610632 4.21649412] Tmp Energy: -3.2153766789 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.57843852341175, 3.5789866054466484] Optimization terminated successfully. Current function value: -3.215377 Iterations: 68 Function evaluations: 147 Tmp Lattice Constants: [2.5761063 4.21649417] Tmp Energy: -3.2153766789 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.57843852341175, 3.7895152292964513] Optimization terminated successfully. Current function value: -3.215377 Iterations: 72 Function evaluations: 150 Tmp Lattice Constants: [2.57610636 4.21649422] Tmp Energy: -3.2153766789 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.57843852341175, 4.000043853146254] Optimization terminated successfully. Current function value: -3.215377 Iterations: 69 Function evaluations: 147 Tmp Lattice Constants: [2.5761063 4.21649419] Tmp Energy: -3.2153766789 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.57843852341175, 4.210572476996057] Optimization terminated successfully. Current function value: -3.215377 Iterations: 71 Function evaluations: 149 Tmp Lattice Constants: [2.57610629 4.21649411] Tmp Energy: -3.2153766789 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.57843852341175, 4.42110110084586] Optimization terminated successfully. Current function value: -3.215377 Iterations: 66 Function evaluations: 144 Tmp Lattice Constants: [2.57610631 4.21649411] Tmp Energy: -3.2153766789 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.57843852341175, 4.631629724695663] Optimization terminated successfully. Current function value: -3.215377 Iterations: 70 Function evaluations: 149 Tmp Lattice Constants: [2.57610631 4.21649412] Tmp Energy: -3.2153766789 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.57843852341175, 4.842158348545465] Optimization terminated successfully. Current function value: -3.215377 Iterations: 79 Function evaluations: 163 Tmp Lattice Constants: [2.57610631 4.21649406] Tmp Energy: -3.2153766789 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.57843852341175, 5.052686972395268] Optimization terminated successfully. Current function value: -3.215377 Iterations: 73 Function evaluations: 152 Tmp Lattice Constants: [2.5761063 4.21649411] Tmp Energy: -3.2153766789 -------- Lattice Constants: [2.57610631 4.21649411] Energy: -3.2153766789 Lattice Constants: 2.57610631071 4.21649411165 [ { "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" 2.576106310714329 "source-unit" "angstrom" } "c" { "source-value" 4.216494111652914 "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" 3.2153766789024867 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Cu" "Cu" ] } "a" { "source-value" 2.576106310714329 "source-unit" "angstrom" } "c" { "source-value" 4.216494111652914 "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" } } ]