Element = Lattice = Model = Element: Se 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: -26.141719 Iterations: 33 Function evaluations: 70 Tmp Lattice Constants: [2.36994841] Tmp Energy: -26.1417192526 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -26.141719 Iterations: 32 Function evaluations: 70 Tmp Lattice Constants: [2.36994841] Tmp Energy: -26.1417192526 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -26.141719 Iterations: 33 Function evaluations: 69 Tmp Lattice Constants: [2.36994843] Tmp Energy: -26.1417192526 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -26.141719 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.36994845] Tmp Energy: -26.1417192526 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -26.141719 Iterations: 37 Function evaluations: 79 Tmp Lattice Constants: [2.36994844] Tmp Energy: -26.1417192526 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.3699484253302217, 3.096087658011479] Optimization terminated successfully. Current function value: -26.560100 Iterations: 71 Function evaluations: 154 Tmp Lattice Constants: [2.32271235 3.99500111] Tmp Energy: -26.560100195 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.3699484253302217, 3.289593136637196] Optimization terminated successfully. Current function value: -26.560100 Iterations: 72 Function evaluations: 151 Tmp Lattice Constants: [2.32271235 3.99500113] Tmp Energy: -26.560100195 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.3699484253302217, 3.483098615262914] Optimization terminated successfully. Current function value: -26.560100 Iterations: 68 Function evaluations: 145 Tmp Lattice Constants: [2.32271234 3.99500115] Tmp Energy: -26.560100195 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.3699484253302217, 3.676604093888631] Optimization terminated successfully. Current function value: -26.560100 Iterations: 71 Function evaluations: 151 Tmp Lattice Constants: [2.32271236 3.99500116] Tmp Energy: -26.560100195 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.3699484253302217, 3.8701095725143486] Optimization terminated successfully. Current function value: -26.560100 Iterations: 68 Function evaluations: 138 Tmp Lattice Constants: [2.32271237 3.99500117] Tmp Energy: -26.560100195 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.3699484253302217, 4.063615051140066] Optimization terminated successfully. Current function value: -26.560100 Iterations: 67 Function evaluations: 149 Tmp Lattice Constants: [2.32271237 3.99500113] Tmp Energy: -26.560100195 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.3699484253302217, 4.257120529765784] Optimization terminated successfully. Current function value: -26.560100 Iterations: 73 Function evaluations: 150 Tmp Lattice Constants: [2.32271234 3.99500111] Tmp Energy: -26.560100195 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.3699484253302217, 4.450626008391501] Optimization terminated successfully. Current function value: -26.560100 Iterations: 72 Function evaluations: 157 Tmp Lattice Constants: [2.32271236 3.99500113] Tmp Energy: -26.560100195 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.3699484253302217, 4.644131487017218] Optimization terminated successfully. Current function value: -26.560100 Iterations: 73 Function evaluations: 152 Tmp Lattice Constants: [2.32271235 3.99500117] Tmp Energy: -26.560100195 -------- Lattice Constants: [2.32271236 3.99500113] Energy: -26.560100195 Lattice Constants: 2.32271236123 3.99500112902 [ { "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" [ "Se" "Se" ] } "a" { "source-value" 2.3227123612323144 "source-unit" "angstrom" } "c" { "source-value" 3.9950011290199425 "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" 26.560100194950873 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Se" "Se" ] } "a" { "source-value" 2.3227123612323144 "source-unit" "angstrom" } "c" { "source-value" 3.9950011290199425 "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" } } ]