Element = Lattice = Model = Element: Fe Lattice: hcp Model: EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_Fe__MO_681088298208_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: -4.195738 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.56566124] Tmp Energy: -4.195738105223256 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -4.195738 Iterations: 34 Function evaluations: 75 Tmp Lattice Constants: [2.56566128] Tmp Energy: -4.195738105223265 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -4.195738 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [2.5656613] Tmp Energy: -4.1957381052232785 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -4.195738 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.56566128] Tmp Energy: -4.195738105223267 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -4.195738 Iterations: 34 Function evaluations: 75 Tmp Lattice Constants: [2.56566129] Tmp Energy: -4.195738105223267 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.5656612961902283, 3.3517658818526708] Optimization terminated successfully. Current function value: -4.195738 Iterations: 68 Function evaluations: 148 Tmp Lattice Constants: [2.56573565 4.18946438] Tmp Energy: -4.195738135108452 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.5656612961902283, 3.5612512494684623] Optimization terminated successfully. Current function value: -4.195738 Iterations: 67 Function evaluations: 142 Tmp Lattice Constants: [2.5657356 4.18946437] Tmp Energy: -4.195738135108458 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.5656612961902283, 3.7707366170842542] Optimization terminated successfully. Current function value: -4.195738 Iterations: 74 Function evaluations: 154 Tmp Lattice Constants: [2.56573562 4.18946435] Tmp Energy: -4.195738135108457 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.5656612961902283, 3.980221984700046] Optimization terminated successfully. Current function value: -4.195738 Iterations: 65 Function evaluations: 143 Tmp Lattice Constants: [2.56573558 4.18946442] Tmp Energy: -4.195738135108456 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.5656612961902283, 4.189707352315838] Optimization terminated successfully. Current function value: -4.195738 Iterations: 61 Function evaluations: 138 Tmp Lattice Constants: [2.56573562 4.18946425] Tmp Energy: -4.195738135108458 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.5656612961902283, 4.39919271993163] Optimization terminated successfully. Current function value: -4.195738 Iterations: 74 Function evaluations: 155 Tmp Lattice Constants: [2.56573562 4.18946435] Tmp Energy: -4.195738135108457 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.5656612961902283, 4.608678087547422] Optimization terminated successfully. Current function value: -4.195738 Iterations: 73 Function evaluations: 152 Tmp Lattice Constants: [2.56573561 4.18946437] Tmp Energy: -4.195738135108457 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.5656612961902283, 4.818163455163213] Optimization terminated successfully. Current function value: -4.195738 Iterations: 73 Function evaluations: 151 Tmp Lattice Constants: [2.5657356 4.18946433] Tmp Energy: -4.195738135108461 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.5656612961902283, 5.027648822779006] Optimization terminated successfully. Current function value: -4.195738 Iterations: 75 Function evaluations: 152 Tmp Lattice Constants: [2.56573561 4.18946435] Tmp Energy: -4.195738135108457 -------- Lattice Constants: [2.5657356 4.18946433] Energy: -4.195738135108461 Lattice Constants: 2.565735599499112 4.189464329551872 [ { "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" 2.565735599499112 "source-unit" "angstrom" } "c" { "source-value" 4.189464329551872 "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" 4.195738135108461 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Fe" "Fe" ] } "a" { "source-value" 2.565735599499112 "source-unit" "angstrom" } "c" { "source-value" 4.189464329551872 "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" } } ]