Element = Lattice = Model = Element: Sm 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: -4.339421 Iterations: 41 Function evaluations: 87 Tmp Lattice Constants: [3.85137693] Tmp Energy: -4.339421278548033 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -4.339421 Iterations: 38 Function evaluations: 82 Tmp Lattice Constants: [3.8513769] Tmp Energy: -4.339421278548025 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -4.339421 Iterations: 39 Function evaluations: 83 Tmp Lattice Constants: [3.85137693] Tmp Energy: -4.339421278548061 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -4.339421 Iterations: 36 Function evaluations: 80 Tmp Lattice Constants: [3.85137691] Tmp Energy: -4.339421278548062 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -4.339421 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [3.85137698] Tmp Energy: -4.339421278547998 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.851376908272509, 5.0314177239496] Optimization terminated successfully. Current function value: -4.339421 Iterations: 71 Function evaluations: 154 Tmp Lattice Constants: [3.85135128 6.28935584] Tmp Energy: -4.339421286023411 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.851376908272509, 5.345881331696449] Optimization terminated successfully. Current function value: -4.339421 Iterations: 77 Function evaluations: 165 Tmp Lattice Constants: [3.85135131 6.28935581] Tmp Energy: -4.339421286023416 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.851376908272509, 5.660344939443299] Optimization terminated successfully. Current function value: -4.339421 Iterations: 74 Function evaluations: 153 Tmp Lattice Constants: [3.85135133 6.28935586] Tmp Energy: -4.33942128602341 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.851376908272509, 5.9748085471901495] Optimization terminated successfully. Current function value: -4.339421 Iterations: 68 Function evaluations: 145 Tmp Lattice Constants: [3.85135129 6.28935588] Tmp Energy: -4.339421286023426 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.851376908272509, 6.289272154937] Optimization terminated successfully. Current function value: -4.339421 Iterations: 75 Function evaluations: 158 Tmp Lattice Constants: [3.85135132 6.28935577] Tmp Energy: -4.339421286023416 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.851376908272509, 6.60373576268385] Optimization terminated successfully. Current function value: -4.339421 Iterations: 80 Function evaluations: 161 Tmp Lattice Constants: [3.85135131 6.28935579] Tmp Energy: -4.339421286023416 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.851376908272509, 6.9181993704307] Optimization terminated successfully. Current function value: -4.339421 Iterations: 73 Function evaluations: 156 Tmp Lattice Constants: [3.8513513 6.28935577] Tmp Energy: -4.339421286023421 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.851376908272509, 7.232662978177549] Optimization terminated successfully. Current function value: -4.339421 Iterations: 74 Function evaluations: 154 Tmp Lattice Constants: [3.85135133 6.2893558 ] Tmp Energy: -4.339421286023417 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.851376908272509, 7.547126585924399] Optimization terminated successfully. Current function value: -4.339421 Iterations: 77 Function evaluations: 166 Tmp Lattice Constants: [3.85135131 6.28935583] Tmp Energy: -4.339421286023426 -------- Lattice Constants: [3.85135129 6.28935588] Energy: -4.339421286023426 Lattice Constants: 3.851351294889975 6.289355877305471 [ { "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" [ "Sm" "Sm" ] } "a" { "source-value" 3.851351294889975 "source-unit" "angstrom" } "c" { "source-value" 6.289355877305471 "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" 4.339421286023426 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Sm" "Sm" ] } "a" { "source-value" 3.851351294889975 "source-unit" "angstrom" } "c" { "source-value" 6.289355877305471 "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" } } ]