Element = Lattice = Model = Element: Si Lattice: hcp Model: Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_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: -3.867699 Iterations: 36 Function evaluations: 76 Tmp Lattice Constants: [2.75593708] Tmp Energy: -3.8676985244341617 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.867699 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [2.75593709] Tmp Energy: -3.8676985244341564 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.867699 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [2.75593707] Tmp Energy: -3.867698524434169 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.867699 Iterations: 32 Function evaluations: 70 Tmp Lattice Constants: [2.75593708] Tmp Energy: -3.8676985244341915 -------- 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: 94 Tmp Lattice Constants: [3.15] 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: [2.755937076359987, 3.600341120159813] Optimization terminated successfully. Current function value: -4.310980 Iterations: 79 Function evaluations: 164 Tmp Lattice Constants: [3.56929587 2.99859602] Tmp Energy: -4.310980341464199 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.755937076359987, 3.8253624401698008] Optimization terminated successfully. Current function value: -4.310980 Iterations: 81 Function evaluations: 164 Tmp Lattice Constants: [3.5692959 2.99859602] Tmp Energy: -4.310980341464216 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.755937076359987, 4.050383760179789] Optimization terminated successfully. Current function value: -3.867699 Iterations: 73 Function evaluations: 158 Tmp Lattice Constants: [2.7559337 4.50043749] Tmp Energy: -3.867698524602034 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.755937076359987, 4.275405080189778] Optimization terminated successfully. Current function value: -3.867699 Iterations: 63 Function evaluations: 137 Tmp Lattice Constants: [2.75593372 4.50043745] Tmp Energy: -3.8676985246020115 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.755937076359987, 4.500426400199766] Optimization terminated successfully. Current function value: -3.867699 Iterations: 66 Function evaluations: 143 Tmp Lattice Constants: [2.7559337 4.50043742] Tmp Energy: -3.8676985246020137 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.755937076359987, 4.725447720209754] Optimization terminated successfully. Current function value: -3.867699 Iterations: 67 Function evaluations: 146 Tmp Lattice Constants: [2.75593374 4.50043731] Tmp Energy: -3.86769852460203 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.755937076359987, 4.950469040219743] Optimization terminated successfully. Current function value: -3.867699 Iterations: 73 Function evaluations: 154 Tmp Lattice Constants: [2.75593371 4.5004374 ] Tmp Energy: -3.8676985246020177 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.755937076359987, 5.17549036022973] Optimization terminated successfully. Current function value: -3.867699 Iterations: 75 Function evaluations: 164 Tmp Lattice Constants: [2.75593375 4.50043729] Tmp Energy: -3.8676985246020354 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.755937076359987, 5.400511680239719] Optimization terminated successfully. Current function value: -3.408347 Iterations: 87 Function evaluations: 220 Tmp Lattice Constants: [2.6391175 5.65037929] Tmp Energy: -3.4083466952568595 -------- Lattice Constants: [3.5692959 2.99859602] Energy: -4.310980341464216 Lattice Constants: 3.569295895012808 2.9985960217663514 [ { "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" 3.569295895012808 "source-unit" "angstrom" } "c" { "source-value" 2.9985960217663514 "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" 4.310980341464216 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Si" "Si" ] } "a" { "source-value" 3.569295895012808 "source-unit" "angstrom" } "c" { "source-value" 2.9985960217663514 "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" } } ]