Element = Lattice = Model = Element: N Lattice: hcp Model: LJ_ElliottAkerson_2015_Universal__MO_959249795837_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: -81.220518 Iterations: 35 Function evaluations: 72 Tmp Lattice Constants: [1.38105305] Tmp Energy: -81.22051844704075 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -81.220518 Iterations: 38 Function evaluations: 81 Tmp Lattice Constants: [1.38105306] Tmp Energy: -81.22051844704087 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -81.220518 Iterations: 38 Function evaluations: 82 Tmp Lattice Constants: [1.38105305] Tmp Energy: -81.22051844704093 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -81.220518 Iterations: 37 Function evaluations: 79 Tmp Lattice Constants: [1.38105304] Tmp Energy: -81.2205184470412 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -81.220518 Iterations: 38 Function evaluations: 79 Tmp Lattice Constants: [1.38105305] Tmp Energy: -81.22051844704109 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [1.3810530446469766, 1.8042001424545324] Optimization terminated successfully. Current function value: -81.220519 Iterations: 69 Function evaluations: 143 Tmp Lattice Constants: [1.38104387 2.25528017] Tmp Energy: -81.22051858695718 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [1.3810530446469766, 1.9169626513579405] Optimization terminated successfully. Current function value: -81.220519 Iterations: 65 Function evaluations: 141 Tmp Lattice Constants: [1.38104387 2.25528016] Tmp Energy: -81.220518586957 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [1.3810530446469766, 2.0297251602613486] Optimization terminated successfully. Current function value: -81.220519 Iterations: 68 Function evaluations: 144 Tmp Lattice Constants: [1.38104387 2.2552802 ] Tmp Energy: -81.22051858695686 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [1.3810530446469766, 2.142487669164757] Optimization terminated successfully. Current function value: -81.220519 Iterations: 65 Function evaluations: 138 Tmp Lattice Constants: [1.38104385 2.25528016] Tmp Energy: -81.22051858695673 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [1.3810530446469766, 2.2552501780681653] Optimization terminated successfully. Current function value: -81.220519 Iterations: 65 Function evaluations: 139 Tmp Lattice Constants: [1.38104388 2.25528016] Tmp Energy: -81.22051858695681 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [1.3810530446469766, 2.3680126869715736] Optimization terminated successfully. Current function value: -81.220519 Iterations: 73 Function evaluations: 145 Tmp Lattice Constants: [1.38104387 2.25528017] Tmp Energy: -81.22051858695696 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [1.3810530446469766, 2.480775195874982] Optimization terminated successfully. Current function value: -81.220519 Iterations: 71 Function evaluations: 147 Tmp Lattice Constants: [1.38104386 2.25528018] Tmp Energy: -81.22051858695676 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [1.3810530446469766, 2.59353770477839] Optimization terminated successfully. Current function value: -81.220519 Iterations: 74 Function evaluations: 153 Tmp Lattice Constants: [1.38104388 2.25528014] Tmp Energy: -81.22051858695676 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [1.3810530446469766, 2.706300213681798] Optimization terminated successfully. Current function value: -81.220519 Iterations: 66 Function evaluations: 146 Tmp Lattice Constants: [1.38104386 2.25528018] Tmp Energy: -81.2205185869567 -------- Lattice Constants: [1.38104387 2.25528017] Energy: -81.22051858695718 Lattice Constants: 1.3810438654409856 2.2552801688840924 [ { "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" [ "N" "N" ] } "a" { "source-value" 1.3810438654409856 "source-unit" "angstrom" } "c" { "source-value" 2.2552801688840924 "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" 81.22051858695718 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "N" "N" ] } "a" { "source-value" 1.3810438654409856 "source-unit" "angstrom" } "c" { "source-value" 2.2552801688840924 "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" } } ]