Element = Lattice = Model = Element: Ta 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: -33.336855 Iterations: 37 Function evaluations: 77 Tmp Lattice Constants: [3.30674152] Tmp Energy: -33.336854894535655 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -33.336855 Iterations: 39 Function evaluations: 83 Tmp Lattice Constants: [3.30674148] Tmp Energy: -33.33685489453548 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -33.336855 Iterations: 37 Function evaluations: 79 Tmp Lattice Constants: [3.30674152] Tmp Energy: -33.336854894535726 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -33.336855 Iterations: 35 Function evaluations: 77 Tmp Lattice Constants: [3.30674147] Tmp Energy: -33.33685489453553 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -33.336855 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [3.30674152] Tmp Energy: -33.33685489453562 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.3067415207624435, 4.319909033142856] Optimization terminated successfully. Current function value: -33.336855 Iterations: 69 Function evaluations: 150 Tmp Lattice Constants: [3.30671953 5.39995808] Tmp Energy: -33.33685495196389 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.3067415207624435, 4.589903347714284] Optimization terminated successfully. Current function value: -33.336855 Iterations: 74 Function evaluations: 158 Tmp Lattice Constants: [3.30671951 5.39995817] Tmp Energy: -33.3368549519639 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.3067415207624435, 4.859897662285712] Optimization terminated successfully. Current function value: -33.336855 Iterations: 77 Function evaluations: 158 Tmp Lattice Constants: [3.3067195 5.3999581] Tmp Energy: -33.336854951963936 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.3067415207624435, 5.12989197685714] Optimization terminated successfully. Current function value: -33.336855 Iterations: 68 Function evaluations: 147 Tmp Lattice Constants: [3.30671954 5.39995804] Tmp Energy: -33.336854951963886 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.3067415207624435, 5.399886291428569] Optimization terminated successfully. Current function value: -33.336855 Iterations: 66 Function evaluations: 141 Tmp Lattice Constants: [3.30671954 5.39995806] Tmp Energy: -33.33685495196391 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.3067415207624435, 5.669880605999998] Optimization terminated successfully. Current function value: -33.336855 Iterations: 74 Function evaluations: 153 Tmp Lattice Constants: [3.30671948 5.39995812] Tmp Energy: -33.33685495196393 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.3067415207624435, 5.939874920571426] Optimization terminated successfully. Current function value: -33.336855 Iterations: 72 Function evaluations: 150 Tmp Lattice Constants: [3.30671949 5.39995813] Tmp Energy: -33.336854951963915 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.3067415207624435, 6.209869235142854] Optimization terminated successfully. Current function value: -33.336855 Iterations: 74 Function evaluations: 153 Tmp Lattice Constants: [3.30671952 5.39995804] Tmp Energy: -33.33685495196391 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.3067415207624435, 6.479863549714282] Optimization terminated successfully. Current function value: -33.336855 Iterations: 72 Function evaluations: 155 Tmp Lattice Constants: [3.30671949 5.39995804] Tmp Energy: -33.336854951963936 -------- Lattice Constants: [3.3067195 5.3999581] Energy: -33.336854951963936 Lattice Constants: 3.3067195031529897 5.399958100822657 [ { "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" [ "Ta" "Ta" ] } "a" { "source-value" 3.3067195031529897 "source-unit" "angstrom" } "c" { "source-value" 5.399958100822657 "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" 33.336854951963936 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ta" "Ta" ] } "a" { "source-value" 3.3067195031529897 "source-unit" "angstrom" } "c" { "source-value" 5.399958100822657 "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" } } ]