Element = Lattice = Model = Element: Kr 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: -0.133748 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [2.29095238] Tmp Energy: -0.133747846332 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -0.133748 Iterations: 32 Function evaluations: 71 Tmp Lattice Constants: [2.29095234] Tmp Energy: -0.133747846332 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -0.133748 Iterations: 35 Function evaluations: 77 Tmp Lattice Constants: [2.29095236] Tmp Energy: -0.133747846332 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -0.133748 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [2.29095236] Tmp Energy: -0.133747846332 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -0.133748 Iterations: 36 Function evaluations: 76 Tmp Lattice Constants: [2.29095238] Tmp Energy: -0.133747846332 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.290952380816451, 2.992887657607786] Optimization terminated successfully. Current function value: -0.135888 Iterations: 73 Function evaluations: 155 Tmp Lattice Constants: [2.24529079 3.86183815] Tmp Energy: -0.135888392521 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.290952380816451, 3.1799431362082724] Optimization terminated successfully. Current function value: -0.135888 Iterations: 81 Function evaluations: 161 Tmp Lattice Constants: [2.24529079 3.86183819] Tmp Energy: -0.135888392521 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.290952380816451, 3.366998614808759] Optimization terminated successfully. Current function value: -0.135888 Iterations: 71 Function evaluations: 147 Tmp Lattice Constants: [2.2452908 3.86183816] Tmp Energy: -0.135888392521 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.290952380816451, 3.5540540934092455] Optimization terminated successfully. Current function value: -0.135888 Iterations: 67 Function evaluations: 146 Tmp Lattice Constants: [2.24529079 3.86183815] Tmp Energy: -0.135888392521 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.290952380816451, 3.7411095720097323] Optimization terminated successfully. Current function value: -0.135888 Iterations: 66 Function evaluations: 142 Tmp Lattice Constants: [2.24529078 3.86183814] Tmp Energy: -0.135888392521 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.290952380816451, 3.928165050610219] Optimization terminated successfully. Current function value: -0.135888 Iterations: 68 Function evaluations: 146 Tmp Lattice Constants: [2.24529079 3.86183819] Tmp Energy: -0.135888392521 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.290952380816451, 4.115220529210706] Optimization terminated successfully. Current function value: -0.135888 Iterations: 70 Function evaluations: 153 Tmp Lattice Constants: [2.2452908 3.86183818] Tmp Energy: -0.135888392521 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.290952380816451, 4.302276007811192] Optimization terminated successfully. Current function value: -0.135888 Iterations: 74 Function evaluations: 157 Tmp Lattice Constants: [2.24529079 3.8618382 ] Tmp Energy: -0.135888392521 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.290952380816451, 4.489331486411679] Optimization terminated successfully. Current function value: -0.135888 Iterations: 72 Function evaluations: 154 Tmp Lattice Constants: [2.24529078 3.86183812] Tmp Energy: -0.135888392521 -------- Lattice Constants: [2.24529079 3.8618382 ] Energy: -0.135888392521 Lattice Constants: 2.24529078857 3.86183819631 [ { "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" 2.2452907885738034 "source-unit" "angstrom" } "c" { "source-value" 3.861838196310159 "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" 0.13588839252132262 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Kr" "Kr" ] } "a" { "source-value" 2.2452907885738034 "source-unit" "angstrom" } "c" { "source-value" 3.861838196310159 "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" } } ]