Element = Lattice = Model = Element: U Lattice: hcp Model: EAM_Dynamo_Smirnova_UMoXe__MO_679329885632_002 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: -4.000708 Iterations: 36 Function evaluations: 75 Tmp Lattice Constants: [3.04777662] Tmp Energy: -4.00070839136 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -4.000708 Iterations: 36 Function evaluations: 79 Tmp Lattice Constants: [3.04777665] Tmp Energy: -4.00070839136 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -4.000708 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [3.04777664] Tmp Energy: -4.00070839136 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -4.000708 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [3.04777661] Tmp Energy: -4.00070839136 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -4.000708 Iterations: 32 Function evaluations: 68 Tmp Lattice Constants: [3.04777662] Tmp Energy: -4.00070839136 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.047776645375416, 3.9815987366086425] Optimization terminated successfully. Current function value: -4.000708 Iterations: 69 Function evaluations: 150 Tmp Lattice Constants: [3.04788872 4.97666349] Tmp Energy: -4.00070846437 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.047776645375416, 4.230448657646683] Optimization terminated successfully. Current function value: -4.000708 Iterations: 80 Function evaluations: 162 Tmp Lattice Constants: [3.04788875 4.97666342] Tmp Energy: -4.00070846437 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.047776645375416, 4.479298578684723] Optimization terminated successfully. Current function value: -4.000708 Iterations: 67 Function evaluations: 145 Tmp Lattice Constants: [3.04788878 4.97666336] Tmp Energy: -4.00070846437 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.047776645375416, 4.728148499722763] Optimization terminated successfully. Current function value: -4.000708 Iterations: 76 Function evaluations: 162 Tmp Lattice Constants: [3.04788874 4.97666346] Tmp Energy: -4.00070846437 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.047776645375416, 4.976998420760803] Optimization terminated successfully. Current function value: -4.000708 Iterations: 67 Function evaluations: 141 Tmp Lattice Constants: [3.04788874 4.97666335] Tmp Energy: -4.00070846437 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.047776645375416, 5.2258483417988435] Optimization terminated successfully. Current function value: -4.000708 Iterations: 69 Function evaluations: 147 Tmp Lattice Constants: [3.04788876 4.97666334] Tmp Energy: -4.00070846437 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.047776645375416, 5.474698262836884] Optimization terminated successfully. Current function value: -4.000708 Iterations: 77 Function evaluations: 166 Tmp Lattice Constants: [3.04788875 4.97666344] Tmp Energy: -4.00070846437 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.047776645375416, 5.723548183874923] Optimization terminated successfully. Current function value: -4.000708 Iterations: 69 Function evaluations: 151 Tmp Lattice Constants: [3.04788874 4.97666348] Tmp Energy: -4.00070846437 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.047776645375416, 5.972398104912964] Optimization terminated successfully. Current function value: -4.000708 Iterations: 75 Function evaluations: 160 Tmp Lattice Constants: [3.04788874 4.97666346] Tmp Energy: -4.00070846437 -------- Lattice Constants: [3.04788875 4.97666342] Energy: -4.00070846437 Lattice Constants: 3.04788874579 4.97666341929 [ { "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" [ "U" "U" ] } "a" { "source-value" 3.0478887457943715 "source-unit" "angstrom" } "c" { "source-value" 4.976663419294619 "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" 4.000708464367737 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "U" "U" ] } "a" { "source-value" 3.0478887457943715 "source-unit" "angstrom" } "c" { "source-value" 4.976663419294619 "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" } } ]