Element = Lattice = Model = Element: Pb Lattice: hcp Model: EAM_Dynamo_HoytGarvinWebb_2003_PbCu__MO_119135752160_005 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: -2.029999 Iterations: 37 Function evaluations: 79 Tmp Lattice Constants: [3.47198656] Tmp Energy: -2.029999209748018 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -0.457820 Iterations: 39 Function evaluations: 79 Tmp Lattice Constants: [2.99200925] Tmp Energy: -0.457819523386039 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -2.029999 Iterations: 36 Function evaluations: 78 Tmp Lattice Constants: [3.47198654] Tmp Energy: -2.0299992097480177 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -0.457820 Iterations: 35 Function evaluations: 72 Tmp Lattice Constants: [2.99200925] Tmp Energy: -0.45781952338603904 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -2.029999 Iterations: 34 Function evaluations: 77 Tmp Lattice Constants: [3.4719865] Tmp Energy: -2.0299992097480137 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.471986556053165, 4.535784243271104] Optimization terminated successfully. Current function value: -2.029999 Iterations: 80 Function evaluations: 170 Tmp Lattice Constants: [3.47198648 5.66973046] Tmp Energy: -2.029999209748016 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.471986556053165, 4.819270758475548] Optimization terminated successfully. Current function value: -2.029999 Iterations: 77 Function evaluations: 160 Tmp Lattice Constants: [3.47198657 5.66973015] Tmp Energy: -2.0299992097480173 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.471986556053165, 5.102757273679992] Optimization terminated successfully. Current function value: -2.029999 Iterations: 66 Function evaluations: 149 Tmp Lattice Constants: [3.47198651 5.66973038] Tmp Energy: -2.0299992097480186 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.471986556053165, 5.3862437888844354] Optimization terminated successfully. Current function value: -2.029999 Iterations: 65 Function evaluations: 141 Tmp Lattice Constants: [3.47198654 5.66973019] Tmp Energy: -2.0299992097480204 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.471986556053165, 5.66973030408888] Optimization terminated successfully. Current function value: -2.029999 Iterations: 66 Function evaluations: 145 Tmp Lattice Constants: [3.47198655 5.66973033] Tmp Energy: -2.0299992097480186 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.471986556053165, 5.953216819293324] Optimization terminated successfully. Current function value: -2.029999 Iterations: 74 Function evaluations: 155 Tmp Lattice Constants: [3.47198655 5.66973016] Tmp Energy: -2.02999920974802 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.471986556053165, 6.2367033344977685] Optimization terminated successfully. Current function value: -2.029999 Iterations: 81 Function evaluations: 167 Tmp Lattice Constants: [3.47198651 5.66973031] Tmp Energy: -2.029999209748019 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.471986556053165, 6.520189849702211] Optimization terminated successfully. Current function value: -2.029999 Iterations: 74 Function evaluations: 154 Tmp Lattice Constants: [3.47198651 5.66973037] Tmp Energy: -2.0299992097480173 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.471986556053165, 6.803676364906655] Optimization terminated successfully. Current function value: -2.029999 Iterations: 81 Function evaluations: 170 Tmp Lattice Constants: [3.47198655 5.66973023] Tmp Energy: -2.029999209748019 -------- Lattice Constants: [3.47198654 5.66973019] Energy: -2.0299992097480204 Lattice Constants: 3.4719865435311332 5.669730187039718 [ { "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" 3.4719865435311332 "source-unit" "angstrom" } "c" { "source-value" 5.669730187039718 "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" 2.0299992097480204 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Pb" "Pb" ] } "a" { "source-value" 3.4719865435311332 "source-unit" "angstrom" } "c" { "source-value" 5.669730187039718 "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" } } ]