Element = Lattice = Model = Element: Hg 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: -0.350541 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [2.60693663] Tmp Energy: -0.350540581042 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -0.350541 Iterations: 34 Function evaluations: 72 Tmp Lattice Constants: [2.60693663] Tmp Energy: -0.350540581042 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -0.350541 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [2.60693663] Tmp Energy: -0.350540581042 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -0.350541 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.60693663] Tmp Energy: -0.350540581042 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -0.350541 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [2.60693663] Tmp Energy: -0.350540581042 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.606936625088565, 3.4056877457281263] Optimization terminated successfully. Current function value: -0.356151 Iterations: 71 Function evaluations: 154 Tmp Lattice Constants: [2.55497709 4.39449002] Tmp Energy: -0.356150750057 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.606936625088565, 3.618543229836134] Optimization terminated successfully. Current function value: -0.356151 Iterations: 71 Function evaluations: 153 Tmp Lattice Constants: [2.5549771 4.39449007] Tmp Energy: -0.356150750057 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.606936625088565, 3.8313987139441417] Optimization terminated successfully. Current function value: -0.356151 Iterations: 68 Function evaluations: 149 Tmp Lattice Constants: [2.55497708 4.39449 ] Tmp Energy: -0.356150750057 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.606936625088565, 4.044254198052149] Optimization terminated successfully. Current function value: -0.356151 Iterations: 68 Function evaluations: 147 Tmp Lattice Constants: [2.55497708 4.39449009] Tmp Energy: -0.356150750057 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.606936625088565, 4.2571096821601575] Optimization terminated successfully. Current function value: -0.356151 Iterations: 64 Function evaluations: 137 Tmp Lattice Constants: [2.55497709 4.39449001] Tmp Energy: -0.356150750057 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.606936625088565, 4.469965166268166] Optimization terminated successfully. Current function value: -0.356151 Iterations: 63 Function evaluations: 139 Tmp Lattice Constants: [2.55497705 4.39449 ] Tmp Energy: -0.356150750057 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.606936625088565, 4.682820650376174] Optimization terminated successfully. Current function value: -0.356151 Iterations: 73 Function evaluations: 154 Tmp Lattice Constants: [2.55497709 4.39449002] Tmp Energy: -0.356150750057 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.606936625088565, 4.895676134484181] Optimization terminated successfully. Current function value: -0.356151 Iterations: 71 Function evaluations: 151 Tmp Lattice Constants: [2.55497707 4.39448999] Tmp Energy: -0.356150750057 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.606936625088565, 5.108531618592189] Optimization terminated successfully. Current function value: -0.356151 Iterations: 68 Function evaluations: 148 Tmp Lattice Constants: [2.55497708 4.39449003] Tmp Energy: -0.356150750057 -------- Lattice Constants: [2.55497708 4.39449003] Energy: -0.356150750057 Lattice Constants: 2.55497708229 4.39449003028 [ { "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" [ "Hg" "Hg" ] } "a" { "source-value" 2.554977082287244 "source-unit" "angstrom" } "c" { "source-value" 4.39449003028438 "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" 0.35615075005662017 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Hg" "Hg" ] } "a" { "source-value" 2.554977082287244 "source-unit" "angstrom" } "c" { "source-value" 4.39449003028438 "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" } } ]