Element = Lattice = Model = Element: Lr 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: -9.955953 Iterations: 36 Function evaluations: 75 Tmp Lattice Constants: [3.17967196] Tmp Energy: -9.95595253398 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -9.955953 Iterations: 36 Function evaluations: 79 Tmp Lattice Constants: [3.17967194] Tmp Energy: -9.95595253398 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -9.955953 Iterations: 36 Function evaluations: 76 Tmp Lattice Constants: [3.17967196] Tmp Energy: -9.95595253398 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -9.955953 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [3.17967195] Tmp Energy: -9.95595253398 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -9.955953 Iterations: 33 Function evaluations: 73 Tmp Lattice Constants: [3.17967194] Tmp Energy: -9.95595253398 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.1796719562262297, 4.153906049168785] Optimization terminated successfully. Current function value: -10.115291 Iterations: 78 Function evaluations: 163 Tmp Lattice Constants: [3.11629704 5.35994494] Tmp Energy: -10.1152908955 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.1796719562262297, 4.413525177241834] Optimization terminated successfully. Current function value: -10.115291 Iterations: 74 Function evaluations: 153 Tmp Lattice Constants: [3.11629702 5.35994497] Tmp Energy: -10.1152908955 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.1796719562262297, 4.673144305314883] Optimization terminated successfully. Current function value: -10.115291 Iterations: 69 Function evaluations: 148 Tmp Lattice Constants: [3.11629706 5.35994491] Tmp Energy: -10.1152908955 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.1796719562262297, 4.932763433387932] Optimization terminated successfully. Current function value: -10.115291 Iterations: 71 Function evaluations: 147 Tmp Lattice Constants: [3.11629704 5.35994487] Tmp Energy: -10.1152908955 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.1796719562262297, 5.192382561460981] Optimization terminated successfully. Current function value: -10.115291 Iterations: 72 Function evaluations: 150 Tmp Lattice Constants: [3.11629707 5.35994491] Tmp Energy: -10.1152908955 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.1796719562262297, 5.45200168953403] Optimization terminated successfully. Current function value: -10.115291 Iterations: 66 Function evaluations: 147 Tmp Lattice Constants: [3.11629705 5.35994495] Tmp Energy: -10.1152908955 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.1796719562262297, 5.71162081760708] Optimization terminated successfully. Current function value: -10.115291 Iterations: 74 Function evaluations: 154 Tmp Lattice Constants: [3.11629706 5.35994482] Tmp Energy: -10.1152908955 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.1796719562262297, 5.971239945680128] Optimization terminated successfully. Current function value: -10.115291 Iterations: 76 Function evaluations: 156 Tmp Lattice Constants: [3.11629705 5.35994498] Tmp Energy: -10.1152908955 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.1796719562262297, 6.2308590737531775] Optimization terminated successfully. Current function value: -10.115291 Iterations: 73 Function evaluations: 154 Tmp Lattice Constants: [3.11629707 5.35994488] Tmp Energy: -10.1152908955 -------- Lattice Constants: [3.11629706 5.35994491] Energy: -10.1152908955 Lattice Constants: 3.11629706209 5.35994490944 [ { "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" [ "Lr" "Lr" ] } "a" { "source-value" 3.116297062093255 "source-unit" "angstrom" } "c" { "source-value" 5.359944909440771 "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" 10.115290895527144 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Lr" "Lr" ] } "a" { "source-value" 3.116297062093255 "source-unit" "angstrom" } "c" { "source-value" 5.359944909440771 "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" } } ]