Element = Lattice = Model = Element: Fe Lattice: hcp Model: EAM_Dynamo_Mendelev_Srolovitz_AlFe__MO_577453891941_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: -3.848928 Iterations: 34 Function evaluations: 72 Tmp Lattice Constants: [2.58282268] Tmp Energy: -3.84892785598 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.848928 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [2.58282258] Tmp Energy: -3.84892785598 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.848928 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.58282266] Tmp Energy: -3.84892785598 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.848928 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.58282266] Tmp Energy: -3.84892785598 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.848928 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.58282258] Tmp Energy: -3.84892785598 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.5828226575395092, 3.374185390437876] Optimization terminated successfully. Current function value: -3.860158 Iterations: 73 Function evaluations: 150 Tmp Lattice Constants: [2.53025124 4.36318006] Tmp Energy: -3.86015787802 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.5828226575395092, 3.585071977340243] Optimization terminated successfully. Current function value: -3.860158 Iterations: 71 Function evaluations: 159 Tmp Lattice Constants: [2.53025127 4.3631801 ] Tmp Energy: -3.86015787802 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.5828226575395092, 3.79595856424261] Optimization terminated successfully. Current function value: -3.860158 Iterations: 67 Function evaluations: 149 Tmp Lattice Constants: [2.53025123 4.36317998] Tmp Energy: -3.86015787802 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.5828226575395092, 4.006845151144978] Optimization terminated successfully. Current function value: -3.860158 Iterations: 66 Function evaluations: 143 Tmp Lattice Constants: [2.53025129 4.36318015] Tmp Energy: -3.86015787802 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.5828226575395092, 4.217731738047345] Optimization terminated successfully. Current function value: -3.860158 Iterations: 60 Function evaluations: 136 Tmp Lattice Constants: [2.53025129 4.36317989] Tmp Energy: -3.86015787802 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.5828226575395092, 4.428618324949712] Optimization terminated successfully. Current function value: -3.860158 Iterations: 73 Function evaluations: 146 Tmp Lattice Constants: [2.53025126 4.36318007] Tmp Energy: -3.86015787802 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.5828226575395092, 4.63950491185208] Optimization terminated successfully. Current function value: -3.860158 Iterations: 74 Function evaluations: 156 Tmp Lattice Constants: [2.53025118 4.3631801 ] Tmp Energy: -3.86015787802 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.5828226575395092, 4.850391498754446] Optimization terminated successfully. Current function value: -3.860158 Iterations: 72 Function evaluations: 148 Tmp Lattice Constants: [2.53025127 4.36317992] Tmp Energy: -3.86015787802 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.5828226575395092, 5.061278085656814] Optimization terminated successfully. Current function value: -3.860158 Iterations: 73 Function evaluations: 163 Tmp Lattice Constants: [2.53025125 4.3631802 ] Tmp Energy: -3.86015787802 -------- Lattice Constants: [2.53025124 4.36318006] Energy: -3.86015787802 Lattice Constants: 2.53025124183 4.36318005695 [ { "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" [ "Fe" "Fe" ] } "a" { "source-value" 2.530251241831807 "source-unit" "angstrom" } "c" { "source-value" 4.363180056952515 "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" 3.8601578780234287 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Fe" "Fe" ] } "a" { "source-value" 2.530251241831807 "source-unit" "angstrom" } "c" { "source-value" 4.363180056952515 "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" } } ]