Element = Lattice = Model = Element: Eu Lattice: hcp Model: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 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: -3.579959 Iterations: 39 Function evaluations: 83 Tmp Lattice Constants: [3.8513769] Tmp Energy: -3.579958852688662 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.579959 Iterations: 38 Function evaluations: 83 Tmp Lattice Constants: [3.8513769] Tmp Energy: -3.5799588526886628 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.579959 Iterations: 37 Function evaluations: 80 Tmp Lattice Constants: [3.8513769] Tmp Energy: -3.5799588526886588 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.579959 Iterations: 36 Function evaluations: 78 Tmp Lattice Constants: [3.85137692] Tmp Energy: -3.57995885268867 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.579959 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [3.85137693] Tmp Energy: -3.5799588526886468 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.8513769164681477, 5.031417734656338] Optimization terminated successfully. Current function value: -3.579959 Iterations: 70 Function evaluations: 152 Tmp Lattice Constants: [3.85135131 6.28935578] Tmp Energy: -3.5799588588557314 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.8513769164681477, 5.345881343072358] Optimization terminated successfully. Current function value: -3.579959 Iterations: 73 Function evaluations: 158 Tmp Lattice Constants: [3.85135132 6.28935583] Tmp Energy: -3.579958858855728 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.8513769164681477, 5.66034495148838] Optimization terminated successfully. Current function value: -3.579959 Iterations: 76 Function evaluations: 162 Tmp Lattice Constants: [3.85135132 6.28935571] Tmp Energy: -3.57995885885572 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.8513769164681477, 5.9748085599044005] Optimization terminated successfully. Current function value: -3.579959 Iterations: 73 Function evaluations: 156 Tmp Lattice Constants: [3.85135132 6.28935582] Tmp Energy: -3.579958858855737 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.8513769164681477, 6.289272168320422] Optimization terminated successfully. Current function value: -3.579959 Iterations: 72 Function evaluations: 151 Tmp Lattice Constants: [3.85135131 6.28935583] Tmp Energy: -3.5799588588557563 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.8513769164681477, 6.6037357767364435] Optimization terminated successfully. Current function value: -3.579959 Iterations: 74 Function evaluations: 150 Tmp Lattice Constants: [3.85135133 6.28935575] Tmp Energy: -3.579958858855733 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.8513769164681477, 6.918199385152465] Optimization terminated successfully. Current function value: -3.579959 Iterations: 74 Function evaluations: 155 Tmp Lattice Constants: [3.85135128 6.28935588] Tmp Energy: -3.5799588588557327 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.8513769164681477, 7.232662993568485] Optimization terminated successfully. Current function value: -3.579959 Iterations: 75 Function evaluations: 161 Tmp Lattice Constants: [3.85135133 6.28935576] Tmp Energy: -3.5799588588557305 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.8513769164681477, 7.547126601984506] Optimization terminated successfully. Current function value: -3.579959 Iterations: 70 Function evaluations: 157 Tmp Lattice Constants: [3.85135133 6.28935578] Tmp Energy: -3.579958858855731 -------- Lattice Constants: [3.85135131 6.28935583] Energy: -3.5799588588557563 Lattice Constants: 3.851351305441324 6.289355834562054 [ { "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" [ "Eu" "Eu" ] } "a" { "source-value" 3.851351305441324 "source-unit" "angstrom" } "c" { "source-value" 6.289355834562054 "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" 3.5799588588557563 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Eu" "Eu" ] } "a" { "source-value" 3.851351305441324 "source-unit" "angstrom" } "c" { "source-value" 6.289355834562054 "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" } } ]