Element = Lattice = Model = Element: Tl Lattice: hcp Model: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 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: -4.805445 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [2.82045598] Tmp Energy: -4.805445444549242 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -4.805445 Iterations: 36 Function evaluations: 78 Tmp Lattice Constants: [2.820456] Tmp Energy: -4.805445444549231 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -4.805445 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [2.82045597] Tmp Energy: -4.80544544454923 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -4.805445 Iterations: 32 Function evaluations: 67 Tmp Lattice Constants: [2.82045598] Tmp Energy: -4.805445444549219 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -4.805445 Iterations: 34 Function evaluations: 72 Tmp Lattice Constants: [2.820456] Tmp Energy: -4.805445444549226 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.8204559803009044, 3.684628263316554] Optimization terminated successfully. Current function value: -4.805445 Iterations: 70 Function evaluations: 151 Tmp Lattice Constants: [2.82043726 4.60584657] Tmp Energy: -4.805445452827405 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.8204559803009044, 3.914917529773838] Optimization terminated successfully. Current function value: -4.805445 Iterations: 70 Function evaluations: 151 Tmp Lattice Constants: [2.82043724 4.60584659] Tmp Energy: -4.805445452827417 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.8204559803009044, 4.145206796231123] Optimization terminated successfully. Current function value: -4.805445 Iterations: 73 Function evaluations: 155 Tmp Lattice Constants: [2.82043724 4.60584652] Tmp Energy: -4.805445452827413 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.8204559803009044, 4.375496062688407] Optimization terminated successfully. Current function value: -4.805445 Iterations: 68 Function evaluations: 146 Tmp Lattice Constants: [2.82043723 4.60584658] Tmp Energy: -4.805445452827411 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.8204559803009044, 4.605785329145692] Optimization terminated successfully. Current function value: -4.805445 Iterations: 72 Function evaluations: 153 Tmp Lattice Constants: [2.82043724 4.6058466 ] Tmp Energy: -4.8054454528274295 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.8204559803009044, 4.836074595602977] Optimization terminated successfully. Current function value: -4.805445 Iterations: 75 Function evaluations: 153 Tmp Lattice Constants: [2.82043723 4.60584654] Tmp Energy: -4.805445452827411 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.8204559803009044, 5.066363862060261] Optimization terminated successfully. Current function value: -4.805445 Iterations: 73 Function evaluations: 160 Tmp Lattice Constants: [2.82043718 4.60584664] Tmp Energy: -4.805445452827385 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.8204559803009044, 5.296653128517545] Optimization terminated successfully. Current function value: -4.805445 Iterations: 73 Function evaluations: 156 Tmp Lattice Constants: [2.82043723 4.60584657] Tmp Energy: -4.80544545282741 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.8204559803009044, 5.526942394974831] Optimization terminated successfully. Current function value: -4.805445 Iterations: 74 Function evaluations: 158 Tmp Lattice Constants: [2.82043724 4.60584661] Tmp Energy: -4.805445452827421 -------- Lattice Constants: [2.82043724 4.6058466 ] Energy: -4.8054454528274295 Lattice Constants: 2.820437242193244 4.605846595227665 [ { "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" [ "Tl" "Tl" ] } "a" { "source-value" 2.820437242193244 "source-unit" "angstrom" } "c" { "source-value" 4.605846595227665 "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" 4.8054454528274295 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Tl" "Tl" ] } "a" { "source-value" 2.820437242193244 "source-unit" "angstrom" } "c" { "source-value" 4.605846595227665 "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" } } ]