Element = Lattice = Model = Element: Bk 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: -10.492043 Iterations: 38 Function evaluations: 84 Tmp Lattice Constants: [3.26783432] Tmp Energy: -10.492042718125157 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -10.492043 Iterations: 38 Function evaluations: 81 Tmp Lattice Constants: [3.26783432] Tmp Energy: -10.492042718125166 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -10.492043 Iterations: 37 Function evaluations: 78 Tmp Lattice Constants: [3.26783429] Tmp Energy: -10.49204271812516 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -10.492043 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [3.26783433] Tmp Energy: -10.492042718125171 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -10.492043 Iterations: 35 Function evaluations: 74 Tmp Lattice Constants: [3.26783428] Tmp Energy: -10.4920427181252 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.2678342764265835, 4.269080821985177] Optimization terminated successfully. Current function value: -10.492043 Iterations: 71 Function evaluations: 151 Tmp Lattice Constants: [3.26781257 5.336422 ] Tmp Energy: -10.492042736199473 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.2678342764265835, 4.53589837335925] Optimization terminated successfully. Current function value: -10.492043 Iterations: 70 Function evaluations: 153 Tmp Lattice Constants: [3.26781261 5.33642198] Tmp Energy: -10.492042736199426 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.2678342764265835, 4.802715924733323] Optimization terminated successfully. Current function value: -10.492043 Iterations: 72 Function evaluations: 157 Tmp Lattice Constants: [3.26781255 5.33642211] Tmp Energy: -10.492042736199446 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.2678342764265835, 5.069533476107396] Optimization terminated successfully. Current function value: -10.492043 Iterations: 68 Function evaluations: 148 Tmp Lattice Constants: [3.26781256 5.33642203] Tmp Energy: -10.49204273619949 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.2678342764265835, 5.33635102748147] Optimization terminated successfully. Current function value: -10.492043 Iterations: 67 Function evaluations: 145 Tmp Lattice Constants: [3.26781256 5.336422 ] Tmp Energy: -10.492042736199467 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.2678342764265835, 5.603168578855544] Optimization terminated successfully. Current function value: -10.492043 Iterations: 74 Function evaluations: 158 Tmp Lattice Constants: [3.26781257 5.33642199] Tmp Energy: -10.492042736199457 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.2678342764265835, 5.869986130229617] Optimization terminated successfully. Current function value: -10.492043 Iterations: 79 Function evaluations: 165 Tmp Lattice Constants: [3.26781257 5.33642201] Tmp Energy: -10.492042736199474 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.2678342764265835, 6.13680368160369] Optimization terminated successfully. Current function value: -10.492043 Iterations: 73 Function evaluations: 157 Tmp Lattice Constants: [3.26781256 5.33642213] Tmp Energy: -10.492042736199439 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.2678342764265835, 6.4036212329777635] Optimization terminated successfully. Current function value: -10.492043 Iterations: 73 Function evaluations: 154 Tmp Lattice Constants: [3.26781256 5.33642203] Tmp Energy: -10.492042736199458 -------- Lattice Constants: [3.26781256 5.33642203] Energy: -10.49204273619949 Lattice Constants: 3.2678125649455243 5.336422034109826 [ { "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" [ "Bk" "Bk" ] } "a" { "source-value" 3.2678125649455243 "source-unit" "angstrom" } "c" { "source-value" 5.336422034109826 "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" 10.49204273619949 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Bk" "Bk" ] } "a" { "source-value" 3.2678125649455243 "source-unit" "angstrom" } "c" { "source-value" 5.336422034109826 "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" } } ]