Element = Lattice = Model = Element: Cu Lattice: hcp Model: EAM_Dynamo_Mendelev_Sordelet_CuZr__MO_120596890176_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: -3.21534865389 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.215349 Iterations: 36 Function evaluations: 78 Tmp Lattice Constants: [2.57843849] Tmp Energy: -3.21534865389 -------- 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: 73 Tmp Lattice Constants: [2.57843852] Tmp Energy: -3.21534865389 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.215349 Iterations: 34 Function evaluations: 72 Tmp Lattice Constants: [2.57843851] Tmp Energy: -3.21534865389 -------- 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: 72 Tmp Lattice Constants: [2.57843852] Tmp Energy: -3.21534865389 -------- 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: 74 Function evaluations: 151 Tmp Lattice Constants: [2.57610629 4.2164941 ] Tmp Energy: -3.21537667882 -------- 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: 72 Function evaluations: 158 Tmp Lattice Constants: [2.57610626 4.21649423] Tmp Energy: -3.21537667882 -------- 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: 73 Function evaluations: 153 Tmp Lattice Constants: [2.57610624 4.21649419] Tmp Energy: -3.21537667882 -------- 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: 70 Function evaluations: 147 Tmp Lattice Constants: [2.5761063 4.2164941] Tmp Energy: -3.21537667882 -------- 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: 68 Function evaluations: 146 Tmp Lattice Constants: [2.57610628 4.21649417] Tmp Energy: -3.21537667882 -------- 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: 68 Function evaluations: 146 Tmp Lattice Constants: [2.57610623 4.21649428] Tmp Energy: -3.21537667882 -------- 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: 71 Function evaluations: 151 Tmp Lattice Constants: [2.57610631 4.21649416] Tmp Energy: -3.21537667882 -------- 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: 73 Function evaluations: 154 Tmp Lattice Constants: [2.57610625 4.21649418] Tmp Energy: -3.21537667882 -------- 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: 74 Function evaluations: 158 Tmp Lattice Constants: [2.57610626 4.21649413] Tmp Energy: -3.21537667882 -------- Lattice Constants: [2.57610629 4.2164941 ] Energy: -3.21537667882 Lattice Constants: 2.57610629292 4.21649409568 [ { "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" 2.5761062929169296 "source-unit" "angstrom" } "c" { "source-value" 4.216494095676158 "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" 3.215376678816143 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Cu" "Cu" ] } "a" { "source-value" 2.5761062929169296 "source-unit" "angstrom" } "c" { "source-value" 4.216494095676158 "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" } } ]