Element = Lattice = Model = Element: Fe Lattice: hcp Model: EAM_Dynamo_ZhouJohnsonWadley_2004_Fe__MO_650279905230_005 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: 71 Tmp Lattice Constants: [2.56565268] Tmp Energy: -4.19573799661511 -------- 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: 74 Tmp Lattice Constants: [2.56565268] Tmp Energy: -4.195737996615107 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -4.195738 Iterations: 32 Function evaluations: 71 Tmp Lattice Constants: [2.56565268] Tmp Energy: -4.195737996615106 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -4.195738 Iterations: 33 Function evaluations: 73 Tmp Lattice Constants: [2.56565269] Tmp Energy: -4.195737996615106 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -4.195738 Iterations: 35 Function evaluations: 74 Tmp Lattice Constants: [2.5656527] Tmp Energy: -4.195737996615114 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.5656527013983568, 3.351754653663588] Optimization terminated successfully. Current function value: -4.195738 Iterations: 70 Function evaluations: 152 Tmp Lattice Constants: [2.56572594 4.18945394] Tmp Energy: -4.195738026061911 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.5656527013983568, 3.561239319517562] Optimization terminated successfully. Current function value: -4.195738 Iterations: 76 Function evaluations: 158 Tmp Lattice Constants: [2.56572596 4.18945404] Tmp Energy: -4.195738026061924 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.5656527013983568, 3.770723985371536] Optimization terminated successfully. Current function value: -4.195738 Iterations: 75 Function evaluations: 155 Tmp Lattice Constants: [2.56572597 4.18945389] Tmp Energy: -4.19573802606192 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.5656527013983568, 3.98020865122551] Optimization terminated successfully. Current function value: -4.195738 Iterations: 61 Function evaluations: 137 Tmp Lattice Constants: [2.56572595 4.18945386] Tmp Energy: -4.195738026061916 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.5656527013983568, 4.189693317079485] Optimization terminated successfully. Current function value: -4.195738 Iterations: 64 Function evaluations: 143 Tmp Lattice Constants: [2.56572598 4.18945393] Tmp Energy: -4.195738026061919 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.5656527013983568, 4.399177982933459] Optimization terminated successfully. Current function value: -4.195738 Iterations: 72 Function evaluations: 154 Tmp Lattice Constants: [2.56572598 4.18945397] Tmp Energy: -4.195738026061913 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.5656527013983568, 4.608662648787433] Optimization terminated successfully. Current function value: -4.195738 Iterations: 69 Function evaluations: 147 Tmp Lattice Constants: [2.56572594 4.18945387] Tmp Energy: -4.195738026061919 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.5656527013983568, 4.818147314641407] Optimization terminated successfully. Current function value: -4.195738 Iterations: 72 Function evaluations: 152 Tmp Lattice Constants: [2.56572594 4.18945394] Tmp Energy: -4.195738026061912 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.5656527013983568, 5.027631980495381] Optimization terminated successfully. Current function value: -4.195738 Iterations: 77 Function evaluations: 160 Tmp Lattice Constants: [2.56572593 4.18945389] Tmp Energy: -4.195738026061913 -------- Lattice Constants: [2.56572596 4.18945404] Energy: -4.195738026061924 Lattice Constants: 2.5657259635820013 4.189454035466669 [ { "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" 2.5657259635820013 "source-unit" "angstrom" } "c" { "source-value" 4.189454035466669 "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" 4.195738026061924 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Fe" "Fe" ] } "a" { "source-value" 2.5657259635820013 "source-unit" "angstrom" } "c" { "source-value" 4.189454035466669 "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" } } ]