Element = Lattice = Model = Element: No 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: -0.905869 Iterations: 37 Function evaluations: 78 Tmp Lattice Constants: [3.47591551] Tmp Energy: -0.905869194385 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -0.905869 Iterations: 39 Function evaluations: 83 Tmp Lattice Constants: [3.47591551] Tmp Energy: -0.905869194385 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -0.905869 Iterations: 37 Function evaluations: 77 Tmp Lattice Constants: [3.47591551] Tmp Energy: -0.905869194385 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -0.905869 Iterations: 37 Function evaluations: 81 Tmp Lattice Constants: [3.47591552] Tmp Energy: -0.905869194385 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -0.905869 Iterations: 34 Function evaluations: 71 Tmp Lattice Constants: [3.47591551] Tmp Energy: -0.905869194385 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.475915511464701, 4.540917009127322] Optimization terminated successfully. Current function value: -0.920367 Iterations: 76 Function evaluations: 163 Tmp Lattice Constants: [3.40663611 5.85932012] Tmp Energy: -0.92036702295 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.475915511464701, 4.82472432219778] Optimization terminated successfully. Current function value: -0.920367 Iterations: 78 Function evaluations: 160 Tmp Lattice Constants: [3.4066361 5.85932003] Tmp Energy: -0.92036702295 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.475915511464701, 5.108531635268238] Optimization terminated successfully. Current function value: -0.920367 Iterations: 74 Function evaluations: 155 Tmp Lattice Constants: [3.40663609 5.85932003] Tmp Energy: -0.92036702295 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.475915511464701, 5.392338948338695] Optimization terminated successfully. Current function value: -0.920367 Iterations: 71 Function evaluations: 149 Tmp Lattice Constants: [3.40663609 5.85932 ] Tmp Energy: -0.92036702295 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.475915511464701, 5.676146261409153] Optimization terminated successfully. Current function value: -0.920367 Iterations: 72 Function evaluations: 147 Tmp Lattice Constants: [3.40663609 5.85932 ] Tmp Energy: -0.92036702295 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.475915511464701, 5.959953574479611] Optimization terminated successfully. Current function value: -0.920367 Iterations: 67 Function evaluations: 150 Tmp Lattice Constants: [3.40663611 5.85932004] Tmp Energy: -0.92036702295 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.475915511464701, 6.243760887550069] Optimization terminated successfully. Current function value: -0.920367 Iterations: 74 Function evaluations: 157 Tmp Lattice Constants: [3.40663613 5.85932008] Tmp Energy: -0.92036702295 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.475915511464701, 6.527568200620526] Optimization terminated successfully. Current function value: -0.920367 Iterations: 74 Function evaluations: 161 Tmp Lattice Constants: [3.4066361 5.85932001] Tmp Energy: -0.92036702295 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.475915511464701, 6.811375513690984] Optimization terminated successfully. Current function value: -0.920367 Iterations: 71 Function evaluations: 154 Tmp Lattice Constants: [3.40663612 5.85931998] Tmp Energy: -0.92036702295 -------- Lattice Constants: [3.40663611 5.85932004] Energy: -0.92036702295 Lattice Constants: 3.40663610564 5.85932004286 [ { "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" [ "No" "No" ] } "a" { "source-value" 3.4066361056394685 "source-unit" "angstrom" } "c" { "source-value" 5.8593200428624 "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" 0.9203670229497649 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "No" "No" ] } "a" { "source-value" 3.4066361056394685 "source-unit" "angstrom" } "c" { "source-value" 5.8593200428624 "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" } } ]