Element = Lattice = Model = Element: Fe Lattice: hcp Model: EAM_Dynamo_Hepburn_Ackland_FeC__MO_143977152728_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: 76 Tmp Lattice Constants: [2.58282318] Tmp Energy: -3.84892785587 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.848928 Iterations: 36 Function evaluations: 79 Tmp Lattice Constants: [2.58282324] Tmp Energy: -3.84892785587 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.848928 Iterations: 32 Function evaluations: 71 Tmp Lattice Constants: [2.58282316] Tmp Energy: -3.84892785587 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.848928 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [2.58282324] Tmp Energy: -3.84892785587 -------- 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: 72 Tmp Lattice Constants: [2.58282316] Tmp Energy: -3.84892785587 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.582823236659169, 3.374186146996631] Optimization terminated successfully. Current function value: -3.860158 Iterations: 75 Function evaluations: 157 Tmp Lattice Constants: [2.53025098 4.36318011] Tmp Energy: -3.86015787797 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.582823236659169, 3.5850727811839205] Optimization terminated successfully. Current function value: -3.860158 Iterations: 69 Function evaluations: 153 Tmp Lattice Constants: [2.53025096 4.36318011] Tmp Energy: -3.86015787797 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.582823236659169, 3.7959594153712097] Optimization terminated successfully. Current function value: -3.860158 Iterations: 73 Function evaluations: 160 Tmp Lattice Constants: [2.53025093 4.36318009] Tmp Energy: -3.86015787797 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.582823236659169, 4.006846049558499] Optimization terminated successfully. Current function value: -3.860158 Iterations: 66 Function evaluations: 142 Tmp Lattice Constants: [2.53025094 4.36318009] Tmp Energy: -3.86015787797 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.582823236659169, 4.217732683745789] Optimization terminated successfully. Current function value: -3.860158 Iterations: 66 Function evaluations: 148 Tmp Lattice Constants: [2.53025097 4.36318025] Tmp Energy: -3.86015787797 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.582823236659169, 4.428619317933078] Optimization terminated successfully. Current function value: -3.860158 Iterations: 67 Function evaluations: 147 Tmp Lattice Constants: [2.53025086 4.36318005] Tmp Energy: -3.86015787797 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.582823236659169, 4.639505952120368] Optimization terminated successfully. Current function value: -3.860158 Iterations: 74 Function evaluations: 155 Tmp Lattice Constants: [2.53025093 4.36318019] Tmp Energy: -3.86015787797 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.582823236659169, 4.850392586307657] Optimization terminated successfully. Current function value: -3.860158 Iterations: 77 Function evaluations: 161 Tmp Lattice Constants: [2.53025094 4.36318013] Tmp Energy: -3.86015787797 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.582823236659169, 5.061279220494947] Optimization terminated successfully. Current function value: -3.860158 Iterations: 69 Function evaluations: 150 Tmp Lattice Constants: [2.53025094 4.36318017] Tmp Energy: -3.86015787797 -------- Lattice Constants: [2.53025093 4.36318019] Energy: -3.86015787797 Lattice Constants: 2.53025092682 4.36318018879 [ { "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" 2.5302509268163806 "source-unit" "angstrom" } "c" { "source-value" 4.363180188786069 "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" 3.8601578779685695 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Fe" "Fe" ] } "a" { "source-value" 2.5302509268163806 "source-unit" "angstrom" } "c" { "source-value" 4.363180188786069 "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" } } ]