Element = Lattice = Model = Element: Ne Lattice: hcp Model: LJ_Shifted_Bernardes_1958HighCutoff_Ne__MO_966254629593_003 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: -0.026410 Iterations: 38 Function evaluations: 81 Tmp Lattice Constants: [2.98839001] Tmp Energy: -0.026410135991611062 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -0.026410 Iterations: 37 Function evaluations: 79 Tmp Lattice Constants: [2.98838997] Tmp Energy: -0.026410135991611232 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -0.026410 Iterations: 37 Function evaluations: 79 Tmp Lattice Constants: [2.98838991] Tmp Energy: -0.026410135991611256 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -0.026410 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [2.98838989] Tmp Energy: -0.026410135991611315 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -0.026410 Iterations: 32 Function evaluations: 68 Tmp Lattice Constants: [2.9883899] Tmp Energy: -0.02641013599161123 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.988389885425568, 3.904016198286361] Optimization terminated successfully. Current function value: -0.026410 Iterations: 73 Function evaluations: 148 Tmp Lattice Constants: [2.98853921 4.87953312] Tmp Energy: -0.026410138529252208 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.988389885425568, 4.148017210679258] Optimization terminated successfully. Current function value: -0.026410 Iterations: 72 Function evaluations: 153 Tmp Lattice Constants: [2.98853922 4.87953309] Tmp Energy: -0.026410138529252298 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.988389885425568, 4.3920182230721565] Optimization terminated successfully. Current function value: -0.026410 Iterations: 71 Function evaluations: 147 Tmp Lattice Constants: [2.98853919 4.87953307] Tmp Energy: -0.026410138529252274 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.988389885425568, 4.636019235465053] Optimization terminated successfully. Current function value: -0.026410 Iterations: 62 Function evaluations: 138 Tmp Lattice Constants: [2.9885392 4.8795331] Tmp Energy: -0.02641013852925228 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.988389885425568, 4.880020247857951] Optimization terminated successfully. Current function value: -0.026410 Iterations: 69 Function evaluations: 152 Tmp Lattice Constants: [2.98853916 4.87953303] Tmp Energy: -0.026410138529252333 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.988389885425568, 5.124021260250849] Optimization terminated successfully. Current function value: -0.026410 Iterations: 67 Function evaluations: 148 Tmp Lattice Constants: [2.98853922 4.87953305] Tmp Energy: -0.026410138529252298 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.988389885425568, 5.3680222726437465] Optimization terminated successfully. Current function value: -0.026410 Iterations: 70 Function evaluations: 152 Tmp Lattice Constants: [2.9885392 4.87953302] Tmp Energy: -0.026410138529252114 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.988389885425568, 5.612023285036643] Optimization terminated successfully. Current function value: -0.026410 Iterations: 73 Function evaluations: 156 Tmp Lattice Constants: [2.98853917 4.87953321] Tmp Energy: -0.02641013852925212 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.988389885425568, 5.856024297429541] Optimization terminated successfully. Current function value: -0.026410 Iterations: 74 Function evaluations: 158 Tmp Lattice Constants: [2.98853917 4.8795331 ] Tmp Energy: -0.026410138529252343 -------- Lattice Constants: [2.98853917 4.8795331 ] Energy: -0.026410138529252343 Lattice Constants: 2.9885391728456687 4.8795331031514095 [ { "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" [ "Ne" "Ne" ] } "a" { "source-value" 2.9885391728456687 "source-unit" "angstrom" } "c" { "source-value" 4.8795331031514095 "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" 0.026410138529252343 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ne" "Ne" ] } "a" { "source-value" 2.9885391728456687 "source-unit" "angstrom" } "c" { "source-value" 4.8795331031514095 "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" } } ]