Element = Lattice = Model = Element: Pb Lattice: hcp Model: LennardJones612_UniversalShifted__MO_959249795837_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: -6.630338 Iterations: 36 Function evaluations: 75 Tmp Lattice Constants: [2.88342839] Tmp Energy: -6.63033823266 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -6.630338 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [2.88342842] Tmp Energy: -6.63033823266 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -6.630338 Iterations: 34 Function evaluations: 72 Tmp Lattice Constants: [2.88342839] Tmp Energy: -6.63033823266 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -6.630338 Iterations: 33 Function evaluations: 73 Tmp Lattice Constants: [2.88342837] Tmp Energy: -6.63033823266 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -6.630338 Iterations: 34 Function evaluations: 72 Tmp Lattice Constants: [2.88342839] Tmp Energy: -6.63033823266 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.8834283933043476, 3.7668950791726825] Optimization terminated successfully. Current function value: -6.736452 Iterations: 75 Function evaluations: 157 Tmp Lattice Constants: [2.82595802 4.86056974] Tmp Energy: -6.73645237944 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.8834283933043476, 4.002326021620974] Optimization terminated successfully. Current function value: -6.736452 Iterations: 76 Function evaluations: 159 Tmp Lattice Constants: [2.82595799 4.86056981] Tmp Energy: -6.73645237944 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.8834283933043476, 4.237756964069267] Optimization terminated successfully. Current function value: -6.736452 Iterations: 79 Function evaluations: 167 Tmp Lattice Constants: [2.82595801 4.86056975] Tmp Energy: -6.73645237944 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.8834283933043476, 4.47318790651756] Optimization terminated successfully. Current function value: -6.736452 Iterations: 71 Function evaluations: 151 Tmp Lattice Constants: [2.82595799 4.86056983] Tmp Energy: -6.73645237944 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.8834283933043476, 4.708618848965853] Optimization terminated successfully. Current function value: -6.736452 Iterations: 64 Function evaluations: 140 Tmp Lattice Constants: [2.82595802 4.86056975] Tmp Energy: -6.73645237944 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.8834283933043476, 4.9440497914141455] Optimization terminated successfully. Current function value: -6.736452 Iterations: 67 Function evaluations: 146 Tmp Lattice Constants: [2.825958 4.8605698] Tmp Energy: -6.73645237944 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.8834283933043476, 5.179480733862438] Optimization terminated successfully. Current function value: -6.736452 Iterations: 71 Function evaluations: 150 Tmp Lattice Constants: [2.82595801 4.86056979] Tmp Energy: -6.73645237944 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.8834283933043476, 5.41491167631073] Optimization terminated successfully. Current function value: -6.736452 Iterations: 69 Function evaluations: 152 Tmp Lattice Constants: [2.82595802 4.86056981] Tmp Energy: -6.73645237944 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.8834283933043476, 5.650342618759023] Optimization terminated successfully. Current function value: -6.736452 Iterations: 73 Function evaluations: 156 Tmp Lattice Constants: [2.82595801 4.86056977] Tmp Energy: -6.73645237944 -------- Lattice Constants: [2.82595802 4.86056975] Energy: -6.73645237944 Lattice Constants: 2.82595802046 4.86056975044 [ { "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" 2.8259580204570165 "source-unit" "angstrom" } "c" { "source-value" 4.860569750438668 "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" 6.736452379435568 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Pb" "Pb" ] } "a" { "source-value" 2.8259580204570165 "source-unit" "angstrom" } "c" { "source-value" 4.860569750438668 "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" } } ]