Element = Lattice = Model = Element: Fe Lattice: hcp Model: EAM_Dynamo_Bonny_Pasianot_FeCuNi__MO_469343973171_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: -3.959533 Iterations: 34 Function evaluations: 75 Tmp Lattice Constants: [2.58524993] Tmp Energy: -3.95953282882 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.959533 Iterations: 34 Function evaluations: 75 Tmp Lattice Constants: [2.58524991] Tmp Energy: -3.95953282882 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.959533 Iterations: 32 Function evaluations: 69 Tmp Lattice Constants: [2.58524993] Tmp Energy: -3.95953282882 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.959533 Iterations: 33 Function evaluations: 72 Tmp Lattice Constants: [2.58524997] Tmp Energy: -3.95953282882 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.959533 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.58524988] Tmp Energy: -3.95953282882 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.585249934345484, 3.3773563715787454] Optimization terminated successfully. Current function value: -3.972074 Iterations: 69 Function evaluations: 152 Tmp Lattice Constants: [2.52836918 4.37801079] Tmp Energy: -3.9720739605 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.585249934345484, 3.5884411448024167] Optimization terminated successfully. Current function value: -3.972074 Iterations: 67 Function evaluations: 147 Tmp Lattice Constants: [2.52836917 4.37801083] Tmp Energy: -3.9720739605 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.585249934345484, 3.7995259180260885] Optimization terminated successfully. Current function value: -3.972074 Iterations: 71 Function evaluations: 153 Tmp Lattice Constants: [2.52836916 4.37801075] Tmp Energy: -3.9720739605 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.585249934345484, 4.01061069124976] Optimization terminated successfully. Current function value: -3.972074 Iterations: 70 Function evaluations: 150 Tmp Lattice Constants: [2.52836917 4.37801077] Tmp Energy: -3.9720739605 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.585249934345484, 4.221695464473432] Optimization terminated successfully. Current function value: -3.972074 Iterations: 64 Function evaluations: 141 Tmp Lattice Constants: [2.52836917 4.37801082] Tmp Energy: -3.9720739605 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.585249934345484, 4.432780237697103] Optimization terminated successfully. Current function value: -3.972074 Iterations: 68 Function evaluations: 145 Tmp Lattice Constants: [2.52836914 4.37801076] Tmp Energy: -3.9720739605 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.585249934345484, 4.643865010920775] Optimization terminated successfully. Current function value: -3.972074 Iterations: 71 Function evaluations: 151 Tmp Lattice Constants: [2.52836916 4.37801074] Tmp Energy: -3.9720739605 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.585249934345484, 4.854949784144446] Optimization terminated successfully. Current function value: -3.972074 Iterations: 72 Function evaluations: 153 Tmp Lattice Constants: [2.52836913 4.37801086] Tmp Energy: -3.9720739605 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.585249934345484, 5.066034557368118] Optimization terminated successfully. Current function value: -3.972074 Iterations: 69 Function evaluations: 153 Tmp Lattice Constants: [2.52836918 4.37801079] Tmp Energy: -3.9720739605 -------- Lattice Constants: [2.52836916 4.37801074] Energy: -3.9720739605 Lattice Constants: 2.52836916442 4.37801073881 [ { "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" 2.5283691644183186 "source-unit" "angstrom" } "c" { "source-value" 4.378010738806454 "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" 3.972073960499507 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Fe" "Fe" ] } "a" { "source-value" 2.5283691644183186 "source-unit" "angstrom" } "c" { "source-value" 4.378010738806454 "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" } } ]