Element = Lattice = Model = Element: Kr Lattice: hcp Model: LJ_Shifted_Bernardes_1958LowCutoff_Kr__MO_995724792024_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: -0.107890 Iterations: 39 Function evaluations: 83 Tmp Lattice Constants: [3.99800663] Tmp Energy: -0.1078897604636682 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -0.107890 Iterations: 39 Function evaluations: 84 Tmp Lattice Constants: [3.99800662] Tmp Energy: -0.10788976046366834 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -0.107890 Iterations: 37 Function evaluations: 81 Tmp Lattice Constants: [3.99800658] Tmp Energy: -0.10788976046366808 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -0.107890 Iterations: 39 Function evaluations: 87 Tmp Lattice Constants: [3.99800658] Tmp Energy: -0.10788976046366802 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -0.107890 Iterations: 36 Function evaluations: 78 Tmp Lattice Constants: [3.99800663] Tmp Energy: -0.10788976046366805 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.998006622173126, 5.222973980049224] Optimization terminated successfully. Current function value: -0.107890 Iterations: 74 Function evaluations: 154 Tmp Lattice Constants: [3.9972915 6.53105435] Tmp Energy: -0.10788990024467719 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.998006622173126, 5.5494098538023] Optimization terminated successfully. Current function value: -0.107890 Iterations: 72 Function evaluations: 153 Tmp Lattice Constants: [3.9972915 6.53105438] Tmp Energy: -0.10788990024467719 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.998006622173126, 5.875845727555376] Optimization terminated successfully. Current function value: -0.107890 Iterations: 75 Function evaluations: 157 Tmp Lattice Constants: [3.99729151 6.53105429] Tmp Energy: -0.10788990024467714 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.998006622173126, 6.202281601308452] Optimization terminated successfully. Current function value: -0.107890 Iterations: 65 Function evaluations: 142 Tmp Lattice Constants: [3.9972915 6.5310543] Tmp Energy: -0.10788990024467714 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.998006622173126, 6.528717475061529] Optimization terminated successfully. Current function value: -0.107890 Iterations: 70 Function evaluations: 147 Tmp Lattice Constants: [3.99729148 6.53105442] Tmp Energy: -0.10788990024467708 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.998006622173126, 6.855153348814606] Optimization terminated successfully. Current function value: -0.107890 Iterations: 70 Function evaluations: 153 Tmp Lattice Constants: [3.99729152 6.53105442] Tmp Energy: -0.1078899002446771 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.998006622173126, 7.181589222567682] Optimization terminated successfully. Current function value: -0.107890 Iterations: 77 Function evaluations: 156 Tmp Lattice Constants: [3.99729147 6.53105441] Tmp Energy: -0.10788990024467718 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.998006622173126, 7.5080250963207575] Optimization terminated successfully. Current function value: -0.107890 Iterations: 76 Function evaluations: 162 Tmp Lattice Constants: [3.9972915 6.53105435] Tmp Energy: -0.10788990024467723 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.998006622173126, 7.834460970073835] Optimization terminated successfully. Current function value: -0.107890 Iterations: 66 Function evaluations: 147 Tmp Lattice Constants: [3.9972915 6.53105432] Tmp Energy: -0.1078899002446773 -------- Lattice Constants: [3.9972915 6.53105432] Energy: -0.1078899002446773 Lattice Constants: 3.997291497153716 6.5310543204078275 [ { "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" [ "Kr" "Kr" ] } "a" { "source-value" 3.997291497153716 "source-unit" "angstrom" } "c" { "source-value" 6.5310543204078275 "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" 0.1078899002446773 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Kr" "Kr" ] } "a" { "source-value" 3.997291497153716 "source-unit" "angstrom" } "c" { "source-value" 6.5310543204078275 "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" } } ]