Element = Lattice = Model = Element: Fe Lattice: hcp Model: EAM_Dynamo_Marinica_2007_Fe__MO_466808877130_000 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: -4.026184 Iterations: 36 Function evaluations: 79 Tmp Lattice Constants: [2.62662153] Tmp Energy: -4.026184033162756 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -4.026184 Iterations: 35 Function evaluations: 77 Tmp Lattice Constants: [2.62662148] Tmp Energy: -4.026184033162778 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -4.026184 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.62662147] Tmp Energy: -4.026184033162781 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -4.026184 Iterations: 34 Function evaluations: 75 Tmp Lattice Constants: [2.62662141] Tmp Energy: -4.026184033162767 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -4.026184 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.62662145] Tmp Energy: -4.026184033162781 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.6266214679926634, 3.431403916811799] Optimization terminated successfully. Current function value: -4.026427 Iterations: 78 Function evaluations: 164 Tmp Lattice Constants: [2.61572696 4.30955003] Tmp Energy: -4.0264267070322335 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.6266214679926634, 3.645866661612536] Optimization terminated successfully. Current function value: -4.026427 Iterations: 67 Function evaluations: 144 Tmp Lattice Constants: [2.615727 4.30954999] Tmp Energy: -4.026426707032233 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.6266214679926634, 3.8603294064132734] Optimization terminated successfully. Current function value: -4.026427 Iterations: 61 Function evaluations: 141 Tmp Lattice Constants: [2.61572701 4.30954995] Tmp Energy: -4.026426707032228 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.6266214679926634, 4.074792151214011] Optimization terminated successfully. Current function value: -4.026427 Iterations: 62 Function evaluations: 138 Tmp Lattice Constants: [2.61572703 4.30954997] Tmp Energy: -4.02642670703223 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.6266214679926634, 4.289254896014748] Optimization terminated successfully. Current function value: -4.026427 Iterations: 69 Function evaluations: 145 Tmp Lattice Constants: [2.61572696 4.3095499 ] Tmp Energy: -4.026426707032238 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.6266214679926634, 4.503717640815486] Optimization terminated successfully. Current function value: -4.026427 Iterations: 67 Function evaluations: 146 Tmp Lattice Constants: [2.61572699 4.30954986] Tmp Energy: -4.026426707032235 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.6266214679926634, 4.718180385616224] Optimization terminated successfully. Current function value: -4.026427 Iterations: 70 Function evaluations: 148 Tmp Lattice Constants: [2.615727 4.3095499] Tmp Energy: -4.026426707032232 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.6266214679926634, 4.9326431304169605] Optimization terminated successfully. Current function value: -4.026427 Iterations: 75 Function evaluations: 162 Tmp Lattice Constants: [2.615727 4.30954982] Tmp Energy: -4.026426707032231 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.6266214679926634, 5.147105875217698] Optimization terminated successfully. Current function value: -4.026427 Iterations: 73 Function evaluations: 154 Tmp Lattice Constants: [2.61572696 4.30955 ] Tmp Energy: -4.026426707032228 -------- Lattice Constants: [2.61572696 4.3095499 ] Energy: -4.026426707032238 Lattice Constants: 2.6157269645361994 4.309549901066264 [ { "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" 2.6157269645361994 "source-unit" "angstrom" } "c" { "source-value" 4.309549901066264 "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" 4.026426707032238 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Fe" "Fe" ] } "a" { "source-value" 2.6157269645361994 "source-unit" "angstrom" } "c" { "source-value" 4.309549901066264 "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" } } ]