Element = Lattice = Model = Element: Pb Lattice: hcp Model: Pair_Morse_Shifted_GirifalcoWeizer_MedCutoff_Pb__MO_958424213898_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: -1.950317 Iterations: 37 Function evaluations: 78 Tmp Lattice Constants: [ 3.51398034] Tmp Energy: -1.95031706537 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -1.950317 Iterations: 37 Function evaluations: 78 Tmp Lattice Constants: [ 3.51398036] Tmp Energy: -1.95031706537 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -1.950317 Iterations: 37 Function evaluations: 79 Tmp Lattice Constants: [ 3.51398037] Tmp Energy: -1.95031706537 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -1.950317 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [ 3.51398035] Tmp Energy: -1.95031706537 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -1.950317 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [ 3.51398034] Tmp Energy: -1.95031706537 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.5139803603757178, 4.5906447195103235] Optimization terminated successfully. Current function value: -1.957696 Iterations: 75 Function evaluations: 159 Tmp Lattice Constants: [ 3.47003773 5.87494162] Tmp Energy: -1.95769593128 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.5139803603757178, 4.8775600144797187] Optimization terminated successfully. Current function value: -1.957696 Iterations: 74 Function evaluations: 152 Tmp Lattice Constants: [ 3.4700377 5.87494173] Tmp Energy: -1.95769593128 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.5139803603757178, 5.1644753094491138] Optimization terminated successfully. Current function value: -1.957696 Iterations: 74 Function evaluations: 157 Tmp Lattice Constants: [ 3.47003769 5.87494175] Tmp Energy: -1.95769593128 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.5139803603757178, 5.451390604418509] Optimization terminated successfully. Current function value: -1.957696 Iterations: 71 Function evaluations: 154 Tmp Lattice Constants: [ 3.47003767 5.87494179] Tmp Energy: -1.95769593128 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.5139803603757178, 5.7383058993879041] Optimization terminated successfully. Current function value: -1.957696 Iterations: 70 Function evaluations: 151 Tmp Lattice Constants: [ 3.47003771 5.87494189] Tmp Energy: -1.95769593128 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.5139803603757178, 6.0252211943572993] Optimization terminated successfully. Current function value: -1.957696 Iterations: 67 Function evaluations: 145 Tmp Lattice Constants: [ 3.47003771 5.87494169] Tmp Energy: -1.95769593128 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.5139803603757178, 6.3121364893266954] Optimization terminated successfully. Current function value: -1.957696 Iterations: 76 Function evaluations: 154 Tmp Lattice Constants: [ 3.47003772 5.87494175] Tmp Energy: -1.95769593128 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.5139803603757178, 6.5990517842960896] Optimization terminated successfully. Current function value: -1.957696 Iterations: 73 Function evaluations: 153 Tmp Lattice Constants: [ 3.47003773 5.87494173] Tmp Energy: -1.95769593128 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.5139803603757178, 6.8859670792654848] Optimization terminated successfully. Current function value: -1.957696 Iterations: 66 Function evaluations: 145 Tmp Lattice Constants: [ 3.47003773 5.87494178] Tmp Energy: -1.95769593128 -------- Lattice Constants: [ 3.47003767 5.87494179] Energy: -1.95769593128 Lattice Constants: 3.47003767436 5.87494178533 [ { "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" 3.4700376743648125 "source-unit" "angstrom" } "c" { "source-value" 5.8749417853270014 "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" 1.9576959312760456 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Pb" "Pb" ] } "a" { "source-value" 3.4700376743648125 "source-unit" "angstrom" } "c" { "source-value" 5.8749417853270014 "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" } } ]