Element = Lattice = Model = Element: Au 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: -17.797960 Iterations: 36 Function evaluations: 76 Tmp Lattice Constants: [2.68593268] Tmp Energy: -17.7979600759 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -17.797960 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [2.68593268] Tmp Energy: -17.7979600759 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -17.797960 Iterations: 33 Function evaluations: 72 Tmp Lattice Constants: [2.68593267] Tmp Energy: -17.7979600759 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -17.797960 Iterations: 33 Function evaluations: 70 Tmp Lattice Constants: [2.6859327] Tmp Energy: -17.7979600759 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -17.797960 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [2.68593269] Tmp Energy: -17.7979600759 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.68593267798424, 3.5088877570818933] Optimization terminated successfully. Current function value: -18.082805 Iterations: 74 Function evaluations: 155 Tmp Lattice Constants: [2.63239866 4.52765303] Tmp Energy: -18.0828045669 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.68593267798424, 3.728193241899511] Optimization terminated successfully. Current function value: -18.082805 Iterations: 78 Function evaluations: 160 Tmp Lattice Constants: [2.63239864 4.52765299] Tmp Energy: -18.0828045669 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.68593267798424, 3.9474987267171295] Optimization terminated successfully. Current function value: -18.082805 Iterations: 70 Function evaluations: 145 Tmp Lattice Constants: [2.63239865 4.52765302] Tmp Energy: -18.0828045669 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.68593267798424, 4.166804211534748] Optimization terminated successfully. Current function value: -18.082805 Iterations: 71 Function evaluations: 149 Tmp Lattice Constants: [2.63239865 4.52765297] Tmp Energy: -18.0828045669 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.68593267798424, 4.386109696352366] Optimization terminated successfully. Current function value: -18.082805 Iterations: 68 Function evaluations: 143 Tmp Lattice Constants: [2.63239867 4.52765304] Tmp Energy: -18.0828045669 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.68593267798424, 4.605415181169985] Optimization terminated successfully. Current function value: -18.082805 Iterations: 64 Function evaluations: 137 Tmp Lattice Constants: [2.63239866 4.52765301] Tmp Energy: -18.0828045669 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.68593267798424, 4.824720665987603] Optimization terminated successfully. Current function value: -18.082805 Iterations: 71 Function evaluations: 152 Tmp Lattice Constants: [2.63239864 4.52765303] Tmp Energy: -18.0828045669 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.68593267798424, 5.04402615080522] Optimization terminated successfully. Current function value: -18.082805 Iterations: 71 Function evaluations: 154 Tmp Lattice Constants: [2.63239867 4.52765297] Tmp Energy: -18.0828045669 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.68593267798424, 5.26333163562284] Optimization terminated successfully. Current function value: -18.082805 Iterations: 70 Function evaluations: 147 Tmp Lattice Constants: [2.63239866 4.52765297] Tmp Energy: -18.0828045669 -------- Lattice Constants: [2.63239866 4.52765303] Energy: -18.0828045669 Lattice Constants: 2.63239865782 4.52765302595 [ { "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" [ "Au" "Au" ] } "a" { "source-value" 2.632398657820419 "source-unit" "angstrom" } "c" { "source-value" 4.527653025950398 "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" 18.082804566869385 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Au" "Au" ] } "a" { "source-value" 2.632398657820419 "source-unit" "angstrom" } "c" { "source-value" 4.527653025950398 "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" } } ]