Element = Lattice = Model = Element: Yb 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: -1.085842 Iterations: 38 Function evaluations: 82 Tmp Lattice Constants: [3.63740909] Tmp Energy: -1.085842059274204 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -1.085842 Iterations: 38 Function evaluations: 81 Tmp Lattice Constants: [3.6374091] Tmp Energy: -1.0858420592742044 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -1.085842 Iterations: 39 Function evaluations: 84 Tmp Lattice Constants: [3.63740914] Tmp Energy: -1.0858420592742073 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -1.085842 Iterations: 37 Function evaluations: 79 Tmp Lattice Constants: [3.63740908] Tmp Energy: -1.0858420592742077 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -1.085842 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [3.63740911] Tmp Energy: -1.085842059274206 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.637409082520755, 4.751891326901846] Optimization terminated successfully. Current function value: -1.085842 Iterations: 76 Function evaluations: 157 Tmp Lattice Constants: [3.63738492 5.93994319] Tmp Energy: -1.085842061144752 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.637409082520755, 5.048884534833211] Optimization terminated successfully. Current function value: -1.085842 Iterations: 74 Function evaluations: 161 Tmp Lattice Constants: [3.63738491 5.93994326] Tmp Energy: -1.0858420611447523 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.637409082520755, 5.345877742764577] Optimization terminated successfully. Current function value: -1.085842 Iterations: 75 Function evaluations: 156 Tmp Lattice Constants: [3.63738491 5.93994322] Tmp Energy: -1.0858420611447526 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.637409082520755, 5.642870950695941] Optimization terminated successfully. Current function value: -1.085842 Iterations: 72 Function evaluations: 155 Tmp Lattice Constants: [3.63738492 5.93994312] Tmp Energy: -1.0858420611447515 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.637409082520755, 5.939864158627307] Optimization terminated successfully. Current function value: -1.085842 Iterations: 66 Function evaluations: 139 Tmp Lattice Constants: [3.63738492 5.93994322] Tmp Energy: -1.0858420611447532 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.637409082520755, 6.236857366558673] Optimization terminated successfully. Current function value: -1.085842 Iterations: 75 Function evaluations: 157 Tmp Lattice Constants: [3.63738493 5.93994322] Tmp Energy: -1.085842061144751 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.637409082520755, 6.533850574490038] Optimization terminated successfully. Current function value: -1.085842 Iterations: 74 Function evaluations: 157 Tmp Lattice Constants: [3.63738496 5.93994314] Tmp Energy: -1.0858420611447492 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.637409082520755, 6.830843782421402] Optimization terminated successfully. Current function value: -1.085842 Iterations: 68 Function evaluations: 151 Tmp Lattice Constants: [3.6373849 5.93994325] Tmp Energy: -1.085842061144753 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.637409082520755, 7.127836990352768] Optimization terminated successfully. Current function value: -1.085842 Iterations: 71 Function evaluations: 157 Tmp Lattice Constants: [3.63738489 5.93994312] Tmp Energy: -1.085842061144749 -------- Lattice Constants: [3.63738492 5.93994322] Energy: -1.0858420611447532 Lattice Constants: 3.637384921528128 5.939943219349086 [ { "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" [ "Yb" "Yb" ] } "a" { "source-value" 3.637384921528128 "source-unit" "angstrom" } "c" { "source-value" 5.939943219349086 "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" 1.0858420611447532 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Yb" "Yb" ] } "a" { "source-value" 3.637384921528128 "source-unit" "angstrom" } "c" { "source-value" 5.939943219349086 "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" } } ]