Element = Lattice = Model = Element: Si Lattice: hcp Model: Sim_LAMMPS_GWZBL_Samolyuk_2016_SiC__SM_720598599889_000 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: 0.000000 Iterations: 35 Function evaluations: 101 Tmp Lattice Constants: [2.7] Tmp Energy: 0.0 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -1.633582 Iterations: 34 Function evaluations: 70 Tmp Lattice Constants: [2.40598567] Tmp Energy: -1.6335820034690691 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: 0.000000 Iterations: 32 Function evaluations: 94 Tmp Lattice Constants: [2.625] Tmp Energy: 0.0 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: 0.000000 Iterations: 32 Function evaluations: 95 Tmp Lattice Constants: [2.75] Tmp Energy: 0.0 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: 0.000000 Iterations: 32 Function evaluations: 95 Tmp Lattice Constants: [3.] Tmp Energy: 0.0 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.4059856716659853, 3.1431665194822007] Optimization terminated successfully. Current function value: -2.062255 Iterations: 90 Function evaluations: 184 Tmp Lattice Constants: [3.4395354 2.49886279] Tmp Energy: -2.062255217871865 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.4059856716659853, 3.3396144269498382] Optimization terminated successfully. Current function value: -2.062255 Iterations: 97 Function evaluations: 193 Tmp Lattice Constants: [3.43953539 2.49886279] Tmp Energy: -2.0622552178718685 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.4059856716659853, 3.5360623344174757] Optimization terminated successfully. Current function value: -2.062255 Iterations: 88 Function evaluations: 180 Tmp Lattice Constants: [3.43953539 2.49886279] Tmp Energy: -2.062255217871865 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.4059856716659853, 3.7325102418851133] Optimization terminated successfully. Current function value: -2.062255 Iterations: 86 Function evaluations: 168 Tmp Lattice Constants: [3.43953539 2.49886279] Tmp Energy: -2.062255217871865 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.4059856716659853, 3.928958149352751] Optimization terminated successfully. Current function value: -1.886648 Iterations: 91 Function evaluations: 205 Tmp Lattice Constants: [2.35350171 4.23626191] Tmp Energy: -1.8866481335509686 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.4059856716659853, 4.125406056820388] Optimization terminated successfully. Current function value: -1.886648 Iterations: 89 Function evaluations: 210 Tmp Lattice Constants: [2.35350171 4.39576058] Tmp Energy: -1.88664813355098 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.4059856716659853, 4.321853964288026] Optimization terminated successfully. Current function value: -1.886648 Iterations: 85 Function evaluations: 209 Tmp Lattice Constants: [2.35350171 4.90922398] Tmp Energy: -1.8866481335509668 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.4059856716659853, 4.518301871755663] Optimization terminated successfully. Current function value: -1.886648 Iterations: 90 Function evaluations: 214 Tmp Lattice Constants: [2.35350171 5.07147935] Tmp Energy: -1.886648133550963 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.4059856716659853, 4.7147497792233] Optimization terminated successfully. Current function value: -1.886648 Iterations: 90 Function evaluations: 208 Tmp Lattice Constants: [2.35350171 4.89002801] Tmp Energy: -1.8866481335509742 -------- Lattice Constants: [3.43953539 2.49886279] Energy: -2.0622552178718685 Lattice Constants: 3.4395353859476314 2.498862794875353 [ { "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" [ "Si" "Si" ] } "a" { "source-value" 3.4395353859476314 "source-unit" "angstrom" } "c" { "source-value" 2.498862794875353 "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" 2.0622552178718685 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Si" "Si" ] } "a" { "source-value" 3.4395353859476314 "source-unit" "angstrom" } "c" { "source-value" 2.498862794875353 "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" } } ]