Element = Lattice = Model = Element: Cr Lattice: hcp Model: EAM_Dynamo_BonnyCastinTerentyev_2013_FeNiCr__MO_763197941039_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: -4.162805 Iterations: 34 Function evaluations: 71 Tmp Lattice Constants: [2.4986834] Tmp Energy: -4.1628048147918735 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -4.162805 Iterations: 33 Function evaluations: 73 Tmp Lattice Constants: [2.49868342] Tmp Energy: -4.162804814791875 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -4.162805 Iterations: 33 Function evaluations: 70 Tmp Lattice Constants: [2.49868341] Tmp Energy: -4.162804814791875 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -4.162805 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.49868337] Tmp Energy: -4.162804814791861 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -4.162805 Iterations: 35 Function evaluations: 78 Tmp Lattice Constants: [2.49868337] Tmp Energy: -4.1628048147918655 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.4986834226991057, 3.264266354327373] Optimization terminated successfully. Current function value: -4.163846 Iterations: 73 Function evaluations: 156 Tmp Lattice Constants: [2.49022411 4.14126708] Tmp Energy: -4.163846005737442 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.4986834226991057, 3.4682830014728334] Optimization terminated successfully. Current function value: -4.163846 Iterations: 70 Function evaluations: 156 Tmp Lattice Constants: [2.49022406 4.14126716] Tmp Energy: -4.163846005737438 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.4986834226991057, 3.6722996486182944] Optimization terminated successfully. Current function value: -4.163846 Iterations: 66 Function evaluations: 142 Tmp Lattice Constants: [2.49022408 4.14126712] Tmp Energy: -4.163846005737439 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.4986834226991057, 3.876316295763755] Optimization terminated successfully. Current function value: -4.163846 Iterations: 67 Function evaluations: 142 Tmp Lattice Constants: [2.49022412 4.14126701] Tmp Energy: -4.163846005737432 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.4986834226991057, 4.080332942909216] Optimization terminated successfully. Current function value: -4.163846 Iterations: 72 Function evaluations: 154 Tmp Lattice Constants: [2.49022409 4.14126718] Tmp Energy: -4.163846005737436 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.4986834226991057, 4.284349590054677] Optimization terminated successfully. Current function value: -4.163846 Iterations: 69 Function evaluations: 149 Tmp Lattice Constants: [2.49022411 4.14126705] Tmp Energy: -4.163846005737438 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.4986834226991057, 4.488366237200138] Optimization terminated successfully. Current function value: -4.163846 Iterations: 70 Function evaluations: 151 Tmp Lattice Constants: [2.49022407 4.14126709] Tmp Energy: -4.163846005737439 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.4986834226991057, 4.692382884345598] Optimization terminated successfully. Current function value: -4.163846 Iterations: 69 Function evaluations: 147 Tmp Lattice Constants: [2.4902241 4.1412671] Tmp Energy: -4.163846005737435 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.4986834226991057, 4.896399531491059] Optimization terminated successfully. Current function value: -4.163846 Iterations: 77 Function evaluations: 164 Tmp Lattice Constants: [2.49022406 4.14126707] Tmp Energy: -4.163846005737434 -------- Lattice Constants: [2.49022411 4.14126708] Energy: -4.163846005737442 Lattice Constants: 2.4902241066477537 4.141267080944925 [ { "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" [ "Cr" "Cr" ] } "a" { "source-value" 2.4902241066477537 "source-unit" "angstrom" } "c" { "source-value" 4.141267080944925 "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" 4.163846005737442 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Cr" "Cr" ] } "a" { "source-value" 2.4902241066477537 "source-unit" "angstrom" } "c" { "source-value" 4.141267080944925 "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" } } ]