Element = Lattice = Model = Element: Fe Lattice: hcp Model: EAM_Dynamo_AcklandMendelevSrolovitz_2004_FeP__MO_884343146310_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: [2.58414157] Tmp Energy: -3.8963768769552454 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.896377 Iterations: 35 Function evaluations: 78 Tmp Lattice Constants: [2.58414157] Tmp Energy: -3.8963768769552436 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.896377 Iterations: 32 Function evaluations: 71 Tmp Lattice Constants: [2.58414154] Tmp Energy: -3.89637687695522 -------- 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: 71 Tmp Lattice Constants: [2.58414158] Tmp Energy: -3.89637687695523 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.896377 Iterations: 36 Function evaluations: 80 Tmp Lattice Constants: [2.58414157] Tmp Energy: -3.896376876955237 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.584141567349435, 3.3759084069984464] Optimization terminated successfully. Current function value: -3.896812 Iterations: 79 Function evaluations: 161 Tmp Lattice Constants: [2.60544739 4.16754951] Tmp Energy: -3.896812314813492 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.584141567349435, 3.586902682435849] Optimization terminated successfully. Current function value: -3.896812 Iterations: 72 Function evaluations: 154 Tmp Lattice Constants: [2.6054476 4.16754935] Tmp Energy: -3.8968123148134834 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.584141567349435, 3.797896957873252] Optimization terminated successfully. Current function value: -3.896812 Iterations: 68 Function evaluations: 153 Tmp Lattice Constants: [2.6054474 4.16754947] Tmp Energy: -3.896812314813489 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.584141567349435, 4.008891233310655] Optimization terminated successfully. Current function value: -3.896812 Iterations: 65 Function evaluations: 146 Tmp Lattice Constants: [2.60544751 4.16754934] Tmp Energy: -3.8968123148134874 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.584141567349435, 4.219885508748058] Optimization terminated successfully. Current function value: -3.896812 Iterations: 61 Function evaluations: 136 Tmp Lattice Constants: [2.60544756 4.16754928] Tmp Energy: -3.8968123148134897 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.584141567349435, 4.430879784185461] Optimization terminated successfully. Current function value: -3.896812 Iterations: 71 Function evaluations: 155 Tmp Lattice Constants: [2.60544748 4.16754954] Tmp Energy: -3.8968123148134857 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.584141567349435, 4.641874059622864] Optimization terminated successfully. Current function value: -3.896812 Iterations: 72 Function evaluations: 157 Tmp Lattice Constants: [2.60544756 4.16754922] Tmp Energy: -3.8968123148134923 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.584141567349435, 4.852868335060266] Optimization terminated successfully. Current function value: -3.896812 Iterations: 72 Function evaluations: 152 Tmp Lattice Constants: [2.6054474 4.1675495] Tmp Energy: -3.8968123148134985 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.584141567349435, 5.063862610497669] Optimization terminated successfully. Current function value: -3.896812 Iterations: 73 Function evaluations: 157 Tmp Lattice Constants: [2.60544757 4.16754944] Tmp Energy: -3.89681231481348 -------- Lattice Constants: [2.6054474 4.1675495] Energy: -3.8968123148134985 Lattice Constants: 2.605447400477198 4.167549502959087 [ { "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" 2.605447400477198 "source-unit" "angstrom" } "c" { "source-value" 4.167549502959087 "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" 3.8968123148134985 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Fe" "Fe" ] } "a" { "source-value" 2.605447400477198 "source-unit" "angstrom" } "c" { "source-value" 4.167549502959087 "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" } } ]