Element = Lattice = Model = Element: Fe Lattice: hcp Model: EAM_Dynamo_HepburnAckland_2008_FeC__MO_143977152728_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: -3.896377 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [2.58414142] Tmp Energy: -3.896376876601221 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.896377 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.58414144] Tmp Energy: -3.8963768766012294 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.896377 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [2.58414142] Tmp Energy: -3.896376876601247 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.896377 Iterations: 33 Function evaluations: 73 Tmp Lattice Constants: [2.58414152] Tmp Energy: -3.896376876601205 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.896377 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [2.58414145] Tmp Energy: -3.8963768766012246 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.584141420200467, 3.3759082147638395] Optimization terminated successfully. Current function value: -3.896812 Iterations: 69 Function evaluations: 153 Tmp Lattice Constants: [2.60544638 4.1675507 ] Tmp Energy: -3.896812315435847 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.584141420200467, 3.5869024781865795] Optimization terminated successfully. Current function value: -3.896812 Iterations: 69 Function evaluations: 152 Tmp Lattice Constants: [2.60544661 4.16755019] Tmp Energy: -3.896812315435862 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.584141420200467, 3.7978967416093194] Optimization terminated successfully. Current function value: -3.896812 Iterations: 62 Function evaluations: 139 Tmp Lattice Constants: [2.60544664 4.16755045] Tmp Energy: -3.8968123154358576 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.584141420200467, 4.008891005032059] Optimization terminated successfully. Current function value: -3.896812 Iterations: 59 Function evaluations: 139 Tmp Lattice Constants: [2.60544657 4.16755047] Tmp Energy: -3.896812315435855 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.584141420200467, 4.219885268454799] Optimization terminated successfully. Current function value: -3.896812 Iterations: 66 Function evaluations: 144 Tmp Lattice Constants: [2.6054466 4.16755012] Tmp Energy: -3.8968123154358576 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.584141420200467, 4.430879531877539] Optimization terminated successfully. Current function value: -3.896812 Iterations: 64 Function evaluations: 141 Tmp Lattice Constants: [2.60544648 4.16755029] Tmp Energy: -3.8968123154358665 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.584141420200467, 4.641873795300279] Optimization terminated successfully. Current function value: -3.896812 Iterations: 70 Function evaluations: 154 Tmp Lattice Constants: [2.60544651 4.16755039] Tmp Energy: -3.8968123154358745 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.584141420200467, 4.852868058723019] Optimization terminated successfully. Current function value: -3.896812 Iterations: 74 Function evaluations: 157 Tmp Lattice Constants: [2.60544643 4.16755041] Tmp Energy: -3.8968123154358585 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.584141420200467, 5.063862322145759] Optimization terminated successfully. Current function value: -3.896812 Iterations: 74 Function evaluations: 153 Tmp Lattice Constants: [2.60544649 4.16755018] Tmp Energy: -3.896812315435862 -------- Lattice Constants: [2.60544651 4.16755039] Energy: -3.8968123154358745 Lattice Constants: 2.605446506213047 4.167550388910993 [ { "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" 2.605446506213047 "source-unit" "angstrom" } "c" { "source-value" 4.167550388910993 "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" 3.8968123154358745 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Fe" "Fe" ] } "a" { "source-value" 2.605446506213047 "source-unit" "angstrom" } "c" { "source-value" 4.167550388910993 "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" } } ]