Element = Lattice = Model = Element: Pb Lattice: hcp Model: EAM_Dynamo_Hoyt_Garvin_PbCu__MO_119135752160_004 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: -0.422691 Iterations: 37 Function evaluations: 76 Tmp Lattice Constants: [3.00230204] Tmp Energy: -0.422691455266 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: 0.971998 Iterations: 39 Function evaluations: 79 Tmp Lattice Constants: [2.99169362] Tmp Energy: 0.97199785139 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -0.422691 Iterations: 35 Function evaluations: 71 Tmp Lattice Constants: [3.00230204] Tmp Energy: -0.422691455266 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -0.422691 Iterations: 36 Function evaluations: 73 Tmp Lattice Constants: [3.00230204] Tmp Energy: -0.422691455266 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -0.422691 Iterations: 32 Function evaluations: 66 Tmp Lattice Constants: [3.00230204] Tmp Energy: -0.422691455266 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.002302038838389, 3.922190959398217] Optimization terminated successfully. Current function value: -0.444365 Iterations: 188 Function evaluations: 371 Tmp Lattice Constants: [2.94729698 5.12764429] Tmp Energy: -0.444365487343 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.002302038838389, 4.167327894360605] Optimization terminated successfully. Current function value: 0.948099 Iterations: 91 Function evaluations: 185 Tmp Lattice Constants: [2.93612043 5.11548141] Tmp Energy: 0.948099482095 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.002302038838389, 4.412464829322994] Optimization terminated successfully. Current function value: -0.444365 Iterations: 135 Function evaluations: 275 Tmp Lattice Constants: [2.94729698 5.12764431] Tmp Energy: -0.444365487343 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.002302038838389, 4.657601764285382] Optimization terminated successfully. Current function value: -0.444365 Iterations: 102 Function evaluations: 209 Tmp Lattice Constants: [2.94729698 5.12764429] Tmp Energy: -0.444365487343 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.002302038838389, 4.902738699247771] Optimization terminated successfully. Current function value: -0.444365 Iterations: 111 Function evaluations: 231 Tmp Lattice Constants: [2.94729698 5.12764432] Tmp Energy: -0.444365487343 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.002302038838389, 5.14787563421016] Optimization terminated successfully. Current function value: -2.015022 Iterations: 73 Function evaluations: 157 Tmp Lattice Constants: [3.41580003 5.93315413] Tmp Energy: -2.0150218805 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.002302038838389, 5.393012569172549] Optimization terminated successfully. Current function value: -2.015022 Iterations: 69 Function evaluations: 153 Tmp Lattice Constants: [3.41580003 5.93315421] Tmp Energy: -2.0150218805 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.002302038838389, 5.638149504134936] Optimization terminated successfully. Current function value: -2.015022 Iterations: 70 Function evaluations: 150 Tmp Lattice Constants: [3.41580004 5.93315406] Tmp Energy: -2.0150218805 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.002302038838389, 5.883286439097325] Optimization terminated successfully. Current function value: -2.015022 Iterations: 71 Function evaluations: 152 Tmp Lattice Constants: [3.41580002 5.93315411] Tmp Energy: -2.0150218805 -------- Lattice Constants: [3.41580003 5.93315413] Energy: -2.0150218805 Lattice Constants: 3.41580002674 5.93315412591 [ { "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" 3.4158000267415227 "source-unit" "angstrom" } "c" { "source-value" 5.9331541259146094 "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" 2.015021880500612 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Pb" "Pb" ] } "a" { "source-value" 3.4158000267415227 "source-unit" "angstrom" } "c" { "source-value" 5.9331541259146094 "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" } } ]