Element = Lattice = Model = Element: Ir 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: -30.834074 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [2.74264157] Tmp Energy: -30.834073907444427 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -30.834074 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [2.74264161] Tmp Energy: -30.83407390744418 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -30.834074 Iterations: 34 Function evaluations: 71 Tmp Lattice Constants: [2.74264156] Tmp Energy: -30.83407390744448 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -30.834074 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [2.74264156] Tmp Energy: -30.834073907444314 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -30.834074 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.74264158] Tmp Energy: -30.834073907444246 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.7426415644586086, 3.5829719361451575] Optimization terminated successfully. Current function value: -30.834074 Iterations: 78 Function evaluations: 168 Tmp Lattice Constants: [2.74262332 4.47877454] Tmp Energy: -30.83407396056119 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.7426415644586086, 3.8069076821542294] Optimization terminated successfully. Current function value: -30.834074 Iterations: 74 Function evaluations: 159 Tmp Lattice Constants: [2.74262333 4.47877449] Tmp Energy: -30.834073960561152 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.7426415644586086, 4.030843428163302] Optimization terminated successfully. Current function value: -30.834074 Iterations: 75 Function evaluations: 156 Tmp Lattice Constants: [2.74262335 4.47877449] Tmp Energy: -30.83407396056108 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.7426415644586086, 4.254779174172374] Optimization terminated successfully. Current function value: -30.834074 Iterations: 67 Function evaluations: 147 Tmp Lattice Constants: [2.74262333 4.4787745 ] Tmp Energy: -30.83407396056118 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.7426415644586086, 4.478714920181447] Optimization terminated successfully. Current function value: -30.834074 Iterations: 66 Function evaluations: 141 Tmp Lattice Constants: [2.74262332 4.47877451] Tmp Energy: -30.83407396056125 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.7426415644586086, 4.702650666190519] Optimization terminated successfully. Current function value: -30.834074 Iterations: 72 Function evaluations: 148 Tmp Lattice Constants: [2.74262335 4.47877444] Tmp Energy: -30.834073960561135 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.7426415644586086, 4.926586412199592] Optimization terminated successfully. Current function value: -30.834074 Iterations: 72 Function evaluations: 149 Tmp Lattice Constants: [2.7426233 4.47877457] Tmp Energy: -30.83407396056113 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.7426415644586086, 5.1505221582086635] Optimization terminated successfully. Current function value: -30.834074 Iterations: 74 Function evaluations: 152 Tmp Lattice Constants: [2.74262331 4.47877447] Tmp Energy: -30.834073960561092 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.7426415644586086, 5.374457904217736] Optimization terminated successfully. Current function value: -30.834074 Iterations: 71 Function evaluations: 154 Tmp Lattice Constants: [2.74262334 4.47877444] Tmp Energy: -30.834073960561096 -------- Lattice Constants: [2.74262332 4.47877451] Energy: -30.83407396056125 Lattice Constants: 2.742623323947601 4.478774506430393 [ { "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" [ "Ir" "Ir" ] } "a" { "source-value" 2.742623323947601 "source-unit" "angstrom" } "c" { "source-value" 4.478774506430393 "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" 30.83407396056125 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ir" "Ir" ] } "a" { "source-value" 2.742623323947601 "source-unit" "angstrom" } "c" { "source-value" 4.478774506430393 "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" } } ]