Element = Lattice = Model = Element: Sr 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: -1.115187 Iterations: 38 Function evaluations: 80 Tmp Lattice Constants: [3.79302704] Tmp Energy: -1.1151866804411974 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -1.115187 Iterations: 39 Function evaluations: 83 Tmp Lattice Constants: [3.79302703] Tmp Energy: -1.115186680441197 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -1.115187 Iterations: 37 Function evaluations: 80 Tmp Lattice Constants: [3.79302704] Tmp Energy: -1.1151866804411958 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -1.115187 Iterations: 36 Function evaluations: 80 Tmp Lattice Constants: [3.79302698] Tmp Energy: -1.1151866804411952 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -1.115187 Iterations: 37 Function evaluations: 79 Tmp Lattice Constants: [3.79302701] Tmp Energy: -1.1151866804411976 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.793027010746301, 4.955189737025389] Optimization terminated successfully. Current function value: -1.115187 Iterations: 73 Function evaluations: 157 Tmp Lattice Constants: [3.7930018 6.19406951] Tmp Energy: -1.115186682362292 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.793027010746301, 5.264889095589476] Optimization terminated successfully. Current function value: -1.115187 Iterations: 83 Function evaluations: 175 Tmp Lattice Constants: [3.79300179 6.1940696 ] Tmp Energy: -1.115186682362293 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.793027010746301, 5.574588454153563] Optimization terminated successfully. Current function value: -1.115187 Iterations: 77 Function evaluations: 156 Tmp Lattice Constants: [3.79300178 6.19406959] Tmp Energy: -1.1151866823622942 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.793027010746301, 5.884287812717649] Optimization terminated successfully. Current function value: -1.115187 Iterations: 68 Function evaluations: 146 Tmp Lattice Constants: [3.79300182 6.19406958] Tmp Energy: -1.1151866823622922 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.793027010746301, 6.193987171281736] Optimization terminated successfully. Current function value: -1.115187 Iterations: 65 Function evaluations: 140 Tmp Lattice Constants: [3.79300186 6.19406952] Tmp Energy: -1.115186682362289 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.793027010746301, 6.503686529845823] Optimization terminated successfully. Current function value: -1.115187 Iterations: 76 Function evaluations: 155 Tmp Lattice Constants: [3.79300179 6.19406958] Tmp Energy: -1.1151866823622931 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.793027010746301, 6.81338588840991] Optimization terminated successfully. Current function value: -1.115187 Iterations: 75 Function evaluations: 156 Tmp Lattice Constants: [3.79300177 6.1940696 ] Tmp Energy: -1.1151866823622931 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.793027010746301, 7.1230852469739965] Optimization terminated successfully. Current function value: -1.115187 Iterations: 73 Function evaluations: 157 Tmp Lattice Constants: [3.79300179 6.19406956] Tmp Energy: -1.115186682362293 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.793027010746301, 7.4327846055380835] Optimization terminated successfully. Current function value: -1.115187 Iterations: 72 Function evaluations: 151 Tmp Lattice Constants: [3.79300182 6.19406949] Tmp Energy: -1.1151866823622931 -------- Lattice Constants: [3.79300178 6.19406959] Energy: -1.1151866823622942 Lattice Constants: 3.7930017761439085 6.194069586128203 [ { "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" [ "Sr" "Sr" ] } "a" { "source-value" 3.7930017761439085 "source-unit" "angstrom" } "c" { "source-value" 6.194069586128203 "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" 1.1151866823622942 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Sr" "Sr" ] } "a" { "source-value" 3.7930017761439085 "source-unit" "angstrom" } "c" { "source-value" 6.194069586128203 "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" } } ]