Element = Lattice = Model = Element: Fe Lattice: hcp Model: Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Fe__MO_147603128437_002 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: -4.204167 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [2.55029148] Tmp Energy: -4.204166681355332 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -4.204167 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.55029146] Tmp Energy: -4.204166681355333 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -4.204167 Iterations: 32 Function evaluations: 71 Tmp Lattice Constants: [2.55029149] Tmp Energy: -4.204166681355333 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -4.204167 Iterations: 35 Function evaluations: 73 Tmp Lattice Constants: [2.55029147] Tmp Energy: -4.20416668135533 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -4.204167 Iterations: 34 Function evaluations: 76 Tmp Lattice Constants: [2.55029146] Tmp Energy: -4.20416668135532 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.5502914561482615, 3.3316868069027956] Optimization terminated successfully. Current function value: -4.204167 Iterations: 66 Function evaluations: 139 Tmp Lattice Constants: [2.55024781 4.16475095] Tmp Energy: -4.2041667008234835 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.5502914561482615, 3.53991723233422] Optimization terminated successfully. Current function value: -4.204167 Iterations: 73 Function evaluations: 155 Tmp Lattice Constants: [2.5502478 4.16475092] Tmp Energy: -4.204166700823469 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.5502914561482615, 3.748147657765645] Optimization terminated successfully. Current function value: -4.204167 Iterations: 72 Function evaluations: 153 Tmp Lattice Constants: [2.55024782 4.16475087] Tmp Energy: -4.204166700823468 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.5502914561482615, 3.956378083197069] Optimization terminated successfully. Current function value: -4.204167 Iterations: 65 Function evaluations: 142 Tmp Lattice Constants: [2.55024778 4.16475103] Tmp Energy: -4.204166700823467 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.5502914561482615, 4.164608508628494] Optimization terminated successfully. Current function value: -4.204167 Iterations: 63 Function evaluations: 141 Tmp Lattice Constants: [2.55024778 4.16475089] Tmp Energy: -4.204166700823467 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.5502914561482615, 4.372838934059919] Optimization terminated successfully. Current function value: -4.204167 Iterations: 71 Function evaluations: 151 Tmp Lattice Constants: [2.55024778 4.16475091] Tmp Energy: -4.20416670082347 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.5502914561482615, 4.5810693594913445] Optimization terminated successfully. Current function value: -4.204167 Iterations: 72 Function evaluations: 149 Tmp Lattice Constants: [2.55024782 4.16475094] Tmp Energy: -4.204166700823473 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.5502914561482615, 4.789299784922768] Optimization terminated successfully. Current function value: -4.204167 Iterations: 73 Function evaluations: 158 Tmp Lattice Constants: [2.55024777 4.16475103] Tmp Energy: -4.204166700823468 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.5502914561482615, 4.997530210354193] Optimization terminated successfully. Current function value: -4.204167 Iterations: 76 Function evaluations: 159 Tmp Lattice Constants: [2.55024782 4.16475089] Tmp Energy: -4.2041667008234676 -------- Lattice Constants: [2.55024781 4.16475095] Energy: -4.2041667008234835 Lattice Constants: 2.550247809748872 4.164750951588517 [ { "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" 2.550247809748872 "source-unit" "angstrom" } "c" { "source-value" 4.164750951588517 "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" 4.2041667008234835 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Fe" "Fe" ] } "a" { "source-value" 2.550247809748872 "source-unit" "angstrom" } "c" { "source-value" 4.164750951588517 "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" } } ]