Element = Lattice = Model = Element: Kr Lattice: hcp Model: Pair_Lennard_Jones_Shifted_Bernardes_LowCutoff_Kr__MO_995724792024_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: -0.099804 Iterations: 39 Function evaluations: 83 Tmp Lattice Constants: [4.05971126] Tmp Energy: -0.0998044853497 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -0.099804 Iterations: 38 Function evaluations: 81 Tmp Lattice Constants: [4.05971125] Tmp Energy: -0.0998044853497 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -0.099804 Iterations: 38 Function evaluations: 84 Tmp Lattice Constants: [4.05971126] Tmp Energy: -0.0998044853497 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -0.099804 Iterations: 38 Function evaluations: 79 Tmp Lattice Constants: [4.05971126] Tmp Energy: -0.0998044853497 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -0.099804 Iterations: 37 Function evaluations: 77 Tmp Lattice Constants: [4.05971122] Tmp Energy: -0.0998044853497 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [4.059711246192455, 5.303584563311964] Optimization terminated successfully. Current function value: -0.101452 Iterations: 78 Function evaluations: 167 Tmp Lattice Constants: [3.97898755 6.8429235 ] Tmp Energy: -0.101451878638 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [4.059711246192455, 5.635058598518961] Optimization terminated successfully. Current function value: -0.101452 Iterations: 75 Function evaluations: 155 Tmp Lattice Constants: [3.97898757 6.84292353] Tmp Energy: -0.101451878638 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [4.059711246192455, 5.966532633725959] Optimization terminated successfully. Current function value: -0.101452 Iterations: 68 Function evaluations: 144 Tmp Lattice Constants: [3.97898754 6.84292351] Tmp Energy: -0.101451878638 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [4.059711246192455, 6.298006668932956] Optimization terminated successfully. Current function value: -0.101452 Iterations: 71 Function evaluations: 156 Tmp Lattice Constants: [3.97898755 6.84292344] Tmp Energy: -0.101451878638 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [4.059711246192455, 6.629480704139954] Optimization terminated successfully. Current function value: -0.101452 Iterations: 76 Function evaluations: 156 Tmp Lattice Constants: [3.97898755 6.84292346] Tmp Energy: -0.101451878638 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [4.059711246192455, 6.960954739346953] Optimization terminated successfully. Current function value: -0.101452 Iterations: 72 Function evaluations: 148 Tmp Lattice Constants: [3.97898755 6.84292347] Tmp Energy: -0.101451878638 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [4.059711246192455, 7.29242877455395] Optimization terminated successfully. Current function value: -0.101452 Iterations: 75 Function evaluations: 161 Tmp Lattice Constants: [3.97898753 6.84292347] Tmp Energy: -0.101451878638 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [4.059711246192455, 7.623902809760947] Optimization terminated successfully. Current function value: -0.101452 Iterations: 70 Function evaluations: 152 Tmp Lattice Constants: [3.97898753 6.84292348] Tmp Energy: -0.101451878638 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [4.059711246192455, 7.955376844967945] Optimization terminated successfully. Current function value: -0.101452 Iterations: 68 Function evaluations: 151 Tmp Lattice Constants: [3.97898756 6.8429236 ] Tmp Energy: -0.101451878638 -------- Lattice Constants: [3.97898754 6.84292351] Energy: -0.101451878638 Lattice Constants: 3.97898754423 6.84292350674 [ { "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" 3.9789875442259306 "source-unit" "angstrom" } "c" { "source-value" 6.842923506743975 "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" 0.10145187863832114 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Kr" "Kr" ] } "a" { "source-value" 3.9789875442259306 "source-unit" "angstrom" } "c" { "source-value" 6.842923506743975 "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" } } ]