Element = Lattice = Model = Element: Cf Lattice: hcp Model: LennardJones612_UniversalShifted__MO_959249795837_002 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: -4.793743 Iterations: 39 Function evaluations: 82 Tmp Lattice Constants: [3.31792337] Tmp Energy: -4.7937434895 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -4.793743 Iterations: 39 Function evaluations: 83 Tmp Lattice Constants: [3.31792339] Tmp Energy: -4.7937434895 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -4.793743 Iterations: 39 Function evaluations: 84 Tmp Lattice Constants: [3.31792339] Tmp Energy: -4.7937434895 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -4.793743 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [3.31792336] Tmp Energy: -4.7937434895 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -4.793743 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [3.31792336] Tmp Energy: -4.7937434895 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.317923363298178, 4.334516931061095] Optimization terminated successfully. Current function value: -4.870464 Iterations: 76 Function evaluations: 162 Tmp Lattice Constants: [3.25179297 5.59299411] Tmp Energy: -4.8704641629 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.317923363298178, 4.605424239252413] Optimization terminated successfully. Current function value: -4.870464 Iterations: 74 Function evaluations: 157 Tmp Lattice Constants: [3.25179296 5.59299411] Tmp Energy: -4.8704641629 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.317923363298178, 4.876331547443731] Optimization terminated successfully. Current function value: -4.870464 Iterations: 73 Function evaluations: 151 Tmp Lattice Constants: [3.25179295 5.59299406] Tmp Energy: -4.8704641629 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.317923363298178, 5.147238855635049] Optimization terminated successfully. Current function value: -4.870464 Iterations: 71 Function evaluations: 149 Tmp Lattice Constants: [3.25179298 5.59299411] Tmp Energy: -4.8704641629 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.317923363298178, 5.418146163826368] Optimization terminated successfully. Current function value: -4.870464 Iterations: 70 Function evaluations: 150 Tmp Lattice Constants: [3.25179297 5.59299412] Tmp Energy: -4.8704641629 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.317923363298178, 5.689053472017687] Optimization terminated successfully. Current function value: -4.870464 Iterations: 65 Function evaluations: 144 Tmp Lattice Constants: [3.25179297 5.59299416] Tmp Energy: -4.8704641629 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.317923363298178, 5.959960780209005] Optimization terminated successfully. Current function value: -4.870464 Iterations: 72 Function evaluations: 151 Tmp Lattice Constants: [3.25179298 5.59299405] Tmp Energy: -4.8704641629 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.317923363298178, 6.230868088400323] Optimization terminated successfully. Current function value: -4.870464 Iterations: 75 Function evaluations: 166 Tmp Lattice Constants: [3.25179295 5.59299415] Tmp Energy: -4.8704641629 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.317923363298178, 6.501775396591641] Optimization terminated successfully. Current function value: -4.870464 Iterations: 75 Function evaluations: 159 Tmp Lattice Constants: [3.25179295 5.59299417] Tmp Energy: -4.8704641629 -------- Lattice Constants: [3.25179295 5.59299417] Energy: -4.8704641629 Lattice Constants: 3.25179295245 5.59299416595 [ { "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" 3.2517929524493843 "source-unit" "angstrom" } "c" { "source-value" 5.592994165948747 "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" 4.870464162896602 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Cf" "Cf" ] } "a" { "source-value" 3.2517929524493843 "source-unit" "angstrom" } "c" { "source-value" 5.592994165948747 "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" } } ]