Element = Lattice = Model = Element: Pb Lattice: hcp Model: EAM_Dynamo_Landa_Wynblatt_AlPb__MO_699137396381_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: -2.006839 Iterations: 37 Function evaluations: 80 Tmp Lattice Constants: [3.50045803] Tmp Energy: -2.00683860834 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -2.006839 Iterations: 37 Function evaluations: 77 Tmp Lattice Constants: [3.50045801] Tmp Energy: -2.00683860834 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -2.006839 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [3.50045803] Tmp Energy: -2.00683860834 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -2.006839 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [3.50045804] Tmp Energy: -2.00683860834 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -2.006839 Iterations: 34 Function evaluations: 72 Tmp Lattice Constants: [3.50045802] Tmp Energy: -2.00683860834 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.5004580251872577, 4.572979214794265] Optimization terminated successfully. Current function value: -2.015033 Iterations: 78 Function evaluations: 168 Tmp Lattice Constants: [3.41598603 5.93325994] Tmp Energy: -2.01503311902 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.5004580251872577, 4.858790415718907] Optimization terminated successfully. Current function value: -2.015033 Iterations: 75 Function evaluations: 158 Tmp Lattice Constants: [3.41598604 5.93325989] Tmp Energy: -2.01503311902 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.5004580251872577, 5.144601616643548] Optimization terminated successfully. Current function value: -2.015033 Iterations: 70 Function evaluations: 148 Tmp Lattice Constants: [3.415986 5.93325996] Tmp Energy: -2.01503311902 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.5004580251872577, 5.43041281756819] Optimization terminated successfully. Current function value: -2.015033 Iterations: 72 Function evaluations: 157 Tmp Lattice Constants: [3.41598603 5.93325996] Tmp Energy: -2.01503311902 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.5004580251872577, 5.716224018492832] Optimization terminated successfully. Current function value: -2.015033 Iterations: 67 Function evaluations: 148 Tmp Lattice Constants: [3.41598599 5.93326005] Tmp Energy: -2.01503311902 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.5004580251872577, 6.002035219417474] Optimization terminated successfully. Current function value: -2.015033 Iterations: 71 Function evaluations: 147 Tmp Lattice Constants: [3.41598602 5.93325993] Tmp Energy: -2.01503311902 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.5004580251872577, 6.287846420342115] Optimization terminated successfully. Current function value: -2.015033 Iterations: 72 Function evaluations: 159 Tmp Lattice Constants: [3.41598602 5.93325993] Tmp Energy: -2.01503311902 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.5004580251872577, 6.573657621266756] Optimization terminated successfully. Current function value: -2.015033 Iterations: 72 Function evaluations: 157 Tmp Lattice Constants: [3.41598604 5.93325991] Tmp Energy: -2.01503311902 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.5004580251872577, 6.859468822191398] Optimization terminated successfully. Current function value: -2.015033 Iterations: 75 Function evaluations: 161 Tmp Lattice Constants: [3.41598603 5.93325997] Tmp Energy: -2.01503311902 -------- Lattice Constants: [3.41598603 5.93325994] Energy: -2.01503311902 Lattice Constants: 3.41598602735 5.93325993526 [ { "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" 3.4159860273467864 "source-unit" "angstrom" } "c" { "source-value" 5.9332599352568485 "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" 2.015033119017108 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Pb" "Pb" ] } "a" { "source-value" 3.4159860273467864 "source-unit" "angstrom" } "c" { "source-value" 5.9332599352568485 "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" } } ]