Element = Lattice = Model = Element: Pb Lattice: hcp Model: Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Pb__MO_534638645497_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: -1.917971 Iterations: 37 Function evaluations: 78 Tmp Lattice Constants: [3.51060986] Tmp Energy: -1.917970911106938 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -1.917971 Iterations: 37 Function evaluations: 82 Tmp Lattice Constants: [3.51060986] Tmp Energy: -1.917970911106938 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -1.917971 Iterations: 36 Function evaluations: 75 Tmp Lattice Constants: [3.51060984] Tmp Energy: -1.917970911106937 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -1.917971 Iterations: 35 Function evaluations: 74 Tmp Lattice Constants: [3.51060985] Tmp Energy: -1.917970911106935 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -1.917971 Iterations: 34 Function evaluations: 71 Tmp Lattice Constants: [3.51060986] Tmp Energy: -1.9179709111069365 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.5106098596006667, 4.586241515736174] Optimization terminated successfully. Current function value: -1.917985 Iterations: 73 Function evaluations: 153 Tmp Lattice Constants: [3.50852387 5.73957469] Tmp Energy: -1.917985323784512 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.5106098596006667, 4.872881610469684] Optimization terminated successfully. Current function value: -1.917985 Iterations: 75 Function evaluations: 158 Tmp Lattice Constants: [3.50852388 5.73957469] Tmp Energy: -1.9179853237845137 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.5106098596006667, 5.159521705203196] Optimization terminated successfully. Current function value: -1.917985 Iterations: 71 Function evaluations: 150 Tmp Lattice Constants: [3.50852385 5.7395748 ] Tmp Energy: -1.9179853237845113 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.5106098596006667, 5.446161799936706] Optimization terminated successfully. Current function value: -1.917985 Iterations: 66 Function evaluations: 142 Tmp Lattice Constants: [3.5085239 5.73957471] Tmp Energy: -1.9179853237845104 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.5106098596006667, 5.732801894670217] Optimization terminated successfully. Current function value: -1.917985 Iterations: 66 Function evaluations: 137 Tmp Lattice Constants: [3.50852389 5.73957474] Tmp Energy: -1.91798532378451 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.5106098596006667, 6.019441989403728] Optimization terminated successfully. Current function value: -1.917985 Iterations: 75 Function evaluations: 154 Tmp Lattice Constants: [3.50852387 5.73957464] Tmp Energy: -1.9179853237845084 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.5106098596006667, 6.306082084137239] Optimization terminated successfully. Current function value: -1.917985 Iterations: 74 Function evaluations: 159 Tmp Lattice Constants: [3.50852385 5.73957471] Tmp Energy: -1.9179853237845146 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.5106098596006667, 6.5927221788707495] Optimization terminated successfully. Current function value: -1.917985 Iterations: 69 Function evaluations: 148 Tmp Lattice Constants: [3.50852386 5.73957476] Tmp Energy: -1.9179853237845124 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.5106098596006667, 6.879362273604261] Optimization terminated successfully. Current function value: -1.917985 Iterations: 77 Function evaluations: 167 Tmp Lattice Constants: [3.50852383 5.73957476] Tmp Energy: -1.9179853237845117 -------- Lattice Constants: [3.50852385 5.73957471] Energy: -1.9179853237845146 Lattice Constants: 3.50852385381703 5.739574714188448 [ { "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" [ "Pb" "Pb" ] } "a" { "source-value" 3.50852385381703 "source-unit" "angstrom" } "c" { "source-value" 5.739574714188448 "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" 1.9179853237845146 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Pb" "Pb" ] } "a" { "source-value" 3.50852385381703 "source-unit" "angstrom" } "c" { "source-value" 5.739574714188448 "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" } } ]