Element = Lattice = Model = Element: Cf 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: -5.171527 Iterations: 37 Function evaluations: 79 Tmp Lattice Constants: [3.26783429] Tmp Energy: -5.171527323663652 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -5.171527 Iterations: 38 Function evaluations: 83 Tmp Lattice Constants: [3.26783427] Tmp Energy: -5.171527323663634 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -5.171527 Iterations: 37 Function evaluations: 81 Tmp Lattice Constants: [3.26783433] Tmp Energy: -5.171527323663647 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -5.171527 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [3.26783431] Tmp Energy: -5.171527323663655 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -5.171527 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [3.26783427] Tmp Energy: -5.171527323663633 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.2678343065083038, 4.269080861283771] Optimization terminated successfully. Current function value: -5.171527 Iterations: 70 Function evaluations: 148 Tmp Lattice Constants: [3.26781258 5.33642202] Tmp Energy: -5.171527332572475 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.2678343065083038, 4.535898415114006] Optimization terminated successfully. Current function value: -5.171527 Iterations: 70 Function evaluations: 152 Tmp Lattice Constants: [3.26781253 5.33642207] Tmp Energy: -5.171527332572447 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.2678343065083038, 4.802715968944242] Optimization terminated successfully. Current function value: -5.171527 Iterations: 71 Function evaluations: 151 Tmp Lattice Constants: [3.26781255 5.33642206] Tmp Energy: -5.171527332572462 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.2678343065083038, 5.069533522774478] Optimization terminated successfully. Current function value: -5.171527 Iterations: 69 Function evaluations: 153 Tmp Lattice Constants: [3.26781256 5.33642212] Tmp Energy: -5.171527332572444 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.2678343065083038, 5.336351076604713] Optimization terminated successfully. Current function value: -5.171527 Iterations: 68 Function evaluations: 146 Tmp Lattice Constants: [3.26781255 5.33642204] Tmp Energy: -5.17152733257249 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.2678343065083038, 5.603168630434949] Optimization terminated successfully. Current function value: -5.171527 Iterations: 78 Function evaluations: 160 Tmp Lattice Constants: [3.26781254 5.33642204] Tmp Energy: -5.171527332572458 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.2678343065083038, 5.869986184265185] Optimization terminated successfully. Current function value: -5.171527 Iterations: 72 Function evaluations: 153 Tmp Lattice Constants: [3.26781253 5.33642203] Tmp Energy: -5.171527332572442 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.2678343065083038, 6.13680373809542] Optimization terminated successfully. Current function value: -5.171527 Iterations: 78 Function evaluations: 162 Tmp Lattice Constants: [3.26781259 5.33642197] Tmp Energy: -5.171527332572455 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.2678343065083038, 6.403621291925655] Optimization terminated successfully. Current function value: -5.171527 Iterations: 75 Function evaluations: 160 Tmp Lattice Constants: [3.26781259 5.33642207] Tmp Energy: -5.171527332572453 -------- Lattice Constants: [3.26781255 5.33642204] Energy: -5.17152733257249 Lattice Constants: 3.2678125510150706 5.336422035444718 [ { "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" [ "Cf" "Cf" ] } "a" { "source-value" 3.2678125510150706 "source-unit" "angstrom" } "c" { "source-value" 5.336422035444718 "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" 5.17152733257249 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Cf" "Cf" ] } "a" { "source-value" 3.2678125510150706 "source-unit" "angstrom" } "c" { "source-value" 5.336422035444718 "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" } } ]