Element = Lattice = Model = Element: Pb Lattice: hcp Model: Pair_Morse_Shifted_GirifalcoWeizer_LowCutoff_Pb__MO_534638645497_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: -1.853477 Iterations: 37 Function evaluations: 79 Tmp Lattice Constants: [ 3.53242726] Tmp Energy: -1.85347698191 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -1.853477 Iterations: 37 Function evaluations: 78 Tmp Lattice Constants: [ 3.53242722] Tmp Energy: -1.85347698191 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -1.853477 Iterations: 36 Function evaluations: 76 Tmp Lattice Constants: [ 3.53242723] Tmp Energy: -1.85347698191 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -1.853477 Iterations: 35 Function evaluations: 74 Tmp Lattice Constants: [ 3.53242726] Tmp Energy: -1.85347698191 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -1.853477 Iterations: 34 Function evaluations: 71 Tmp Lattice Constants: [ 3.53242722] Tmp Energy: -1.85347698191 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.5324272331781685, 4.6147436132255386] Optimization terminated successfully. Current function value: -1.860999 Iterations: 75 Function evaluations: 159 Tmp Lattice Constants: [ 3.48728206 5.90844801] Tmp Energy: -1.86099898894 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.5324272331781685, 4.903165089052135] Optimization terminated successfully. Current function value: -1.860999 Iterations: 82 Function evaluations: 168 Tmp Lattice Constants: [ 3.48728201 5.908448 ] Tmp Energy: -1.86099898894 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.5324272331781685, 5.1915865648787314] Optimization terminated successfully. Current function value: -1.860999 Iterations: 76 Function evaluations: 160 Tmp Lattice Constants: [ 3.48728203 5.90844799] Tmp Energy: -1.86099898894 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.5324272331781685, 5.4800080407053269] Optimization terminated successfully. Current function value: -1.860999 Iterations: 68 Function evaluations: 148 Tmp Lattice Constants: [ 3.48728203 5.90844805] Tmp Energy: -1.86099898894 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.5324272331781685, 5.7684295165319233] Optimization terminated successfully. Current function value: -1.860999 Iterations: 60 Function evaluations: 133 Tmp Lattice Constants: [ 3.48728204 5.90844798] Tmp Energy: -1.86099898894 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.5324272331781685, 6.0568509923585196] Optimization terminated successfully. Current function value: -1.860999 Iterations: 66 Function evaluations: 141 Tmp Lattice Constants: [ 3.48728202 5.90844803] Tmp Energy: -1.86099898894 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.5324272331781685, 6.345272468185116] Optimization terminated successfully. Current function value: -1.860999 Iterations: 69 Function evaluations: 153 Tmp Lattice Constants: [ 3.48728202 5.908448 ] Tmp Energy: -1.86099898894 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.5324272331781685, 6.6336939440117115] Optimization terminated successfully. Current function value: -1.860999 Iterations: 70 Function evaluations: 153 Tmp Lattice Constants: [ 3.48728203 5.908448 ] Tmp Energy: -1.86099898894 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.5324272331781685, 6.9221154198383079] Optimization terminated successfully. Current function value: -1.860999 Iterations: 72 Function evaluations: 154 Tmp Lattice Constants: [ 3.48728201 5.90844802] Tmp Energy: -1.86099898894 -------- Lattice Constants: [ 3.48728202 5.908448 ] Energy: -1.86099898894 Lattice Constants: 3.48728202115 5.90844800016 [ { "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" 3.4872820211543489 "source-unit" "angstrom" } "c" { "source-value" 5.9084480001586774 "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" 1.8609989889378951 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Pb" "Pb" ] } "a" { "source-value" 3.4872820211543489 "source-unit" "angstrom" } "c" { "source-value" 5.9084480001586774 "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" } } ]