Element = Lattice = Model = Element: Kr 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: -0.144288 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [2.25636698] Tmp Energy: -0.14428820766259937 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -0.144288 Iterations: 32 Function evaluations: 68 Tmp Lattice Constants: [2.25636697] Tmp Energy: -0.1442882076625995 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -0.144288 Iterations: 34 Function evaluations: 72 Tmp Lattice Constants: [2.25636698] Tmp Energy: -0.14428820766259984 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -0.144288 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [2.25636698] Tmp Energy: -0.14428820766259895 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -0.144288 Iterations: 36 Function evaluations: 76 Tmp Lattice Constants: [2.25636698] Tmp Energy: -0.144288207662599 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.256366976420395, 2.947705474504774] Optimization terminated successfully. Current function value: -0.144288 Iterations: 71 Function evaluations: 153 Tmp Lattice Constants: [2.25635197 3.68468084] Tmp Energy: -0.14428820791116034 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.256366976420395, 3.131937066661322] Optimization terminated successfully. Current function value: -0.144288 Iterations: 71 Function evaluations: 150 Tmp Lattice Constants: [2.25635197 3.68468086] Tmp Energy: -0.1442882079111597 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.256366976420395, 3.3161686588178707] Optimization terminated successfully. Current function value: -0.144288 Iterations: 71 Function evaluations: 150 Tmp Lattice Constants: [2.25635198 3.68468083] Tmp Energy: -0.14428820791115995 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.256366976420395, 3.5004002509744185] Optimization terminated successfully. Current function value: -0.144288 Iterations: 67 Function evaluations: 140 Tmp Lattice Constants: [2.25635197 3.6846809 ] Tmp Energy: -0.14428820791115946 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.256366976420395, 3.6846318431309673] Optimization terminated successfully. Current function value: -0.144288 Iterations: 67 Function evaluations: 141 Tmp Lattice Constants: [2.25635197 3.68468082] Tmp Energy: -0.14428820791115998 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.256366976420395, 3.868863435287516] Optimization terminated successfully. Current function value: -0.144288 Iterations: 70 Function evaluations: 145 Tmp Lattice Constants: [2.25635198 3.68468084] Tmp Energy: -0.1442882079111597 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.256366976420395, 4.053095027444065] Optimization terminated successfully. Current function value: -0.144288 Iterations: 72 Function evaluations: 152 Tmp Lattice Constants: [2.25635195 3.68468086] Tmp Energy: -0.14428820791115968 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.256366976420395, 4.237326619600612] Optimization terminated successfully. Current function value: -0.144288 Iterations: 72 Function evaluations: 158 Tmp Lattice Constants: [2.25635199 3.6846808 ] Tmp Energy: -0.14428820791115943 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.256366976420395, 4.42155821175716] Optimization terminated successfully. Current function value: -0.144288 Iterations: 71 Function evaluations: 153 Tmp Lattice Constants: [2.25635198 3.68468084] Tmp Energy: -0.14428820791115957 -------- Lattice Constants: [2.25635197 3.68468084] Energy: -0.14428820791116034 Lattice Constants: 2.2563519749376098 3.6846808444105292 [ { "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" 2.2563519749376098 "source-unit" "angstrom" } "c" { "source-value" 3.6846808444105292 "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" 0.14428820791116034 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Kr" "Kr" ] } "a" { "source-value" 2.2563519749376098 "source-unit" "angstrom" } "c" { "source-value" 3.6846808444105292 "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" } } ]