Element = Lattice = Model = Element: Pb Lattice: hcp Model: Pair_Morse_Shifted_GirifalcoWeizer_HighCutoff_Pb__MO_370271093517_001 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: -1.968062 Iterations: 37 Function evaluations: 78 Tmp Lattice Constants: [ 3.51108604] Tmp Energy: -1.96806244984 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -1.968062 Iterations: 39 Function evaluations: 85 Tmp Lattice Constants: [ 3.51108607] Tmp Energy: -1.96806244984 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -1.968062 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [ 3.51108605] Tmp Energy: -1.96806244984 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -1.968062 Iterations: 35 Function evaluations: 74 Tmp Lattice Constants: [ 3.51108607] Tmp Energy: -1.96806244984 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -1.968062 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [ 3.51108604] Tmp Energy: -1.96806244984 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.5110860410146438, 4.5868635965304358] Optimization terminated successfully. Current function value: -1.975529 Iterations: 75 Function evaluations: 160 Tmp Lattice Constants: [ 3.46689449 5.87096963] Tmp Energy: -1.97552944852 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.5110860410146438, 4.873542571313588] Optimization terminated successfully. Current function value: -1.975529 Iterations: 80 Function evaluations: 165 Tmp Lattice Constants: [ 3.4668945 5.87096965] Tmp Energy: -1.97552944852 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.5110860410146438, 5.1602215460967402] Optimization terminated successfully. Current function value: -1.975529 Iterations: 69 Function evaluations: 145 Tmp Lattice Constants: [ 3.46689452 5.87096961] Tmp Energy: -1.97552944852 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.5110860410146438, 5.4469005208798924] Optimization terminated successfully. Current function value: -1.975529 Iterations: 67 Function evaluations: 145 Tmp Lattice Constants: [ 3.46689451 5.87096966] Tmp Energy: -1.97552944852 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.5110860410146438, 5.7335794956630446] Optimization terminated successfully. Current function value: -1.975529 Iterations: 64 Function evaluations: 142 Tmp Lattice Constants: [ 3.46689445 5.87096961] Tmp Energy: -1.97552944852 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.5110860410146438, 6.0202584704461968] Optimization terminated successfully. Current function value: -1.975529 Iterations: 76 Function evaluations: 160 Tmp Lattice Constants: [ 3.46689454 5.87096954] Tmp Energy: -1.97552944852 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.5110860410146438, 6.3069374452293498] Optimization terminated successfully. Current function value: -1.975529 Iterations: 67 Function evaluations: 153 Tmp Lattice Constants: [ 3.46689453 5.87096962] Tmp Energy: -1.97552944852 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.5110860410146438, 6.5936164200125011] Optimization terminated successfully. Current function value: -1.975529 Iterations: 72 Function evaluations: 159 Tmp Lattice Constants: [ 3.46689447 5.87096961] Tmp Energy: -1.97552944852 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.5110860410146438, 6.8802953947956533] Optimization terminated successfully. Current function value: -1.975529 Iterations: 73 Function evaluations: 157 Tmp Lattice Constants: [ 3.46689445 5.87096963] Tmp Energy: -1.97552944852 -------- Lattice Constants: [ 3.46689447 5.87096961] Energy: -1.97552944852 Lattice Constants: 3.46689447225 5.87096960959 [ { "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" 3.466894472250913 "source-unit" "angstrom" } "c" { "source-value" 5.8709696095948916 "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" 1.9755294485242512 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Pb" "Pb" ] } "a" { "source-value" 3.466894472250913 "source-unit" "angstrom" } "c" { "source-value" 5.8709696095948916 "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" } } ]