Element = Lattice = Model = Element: Si Lattice: hcp Model: Sim_LAMMPS_GW_GaoWeber_2002_SiC__SM_606253546840_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: -1.633582 Iterations: 37 Function evaluations: 79 Tmp Lattice Constants: [2.40598567] Tmp Energy: -1.633582013381464 -------- 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: -1.6335820133814876 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -1.633582 Iterations: 36 Function evaluations: 76 Tmp Lattice Constants: [2.40598566] Tmp Energy: -1.633582013381444 -------- 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: 92 Function evaluations: 187 Tmp Lattice Constants: [3.43953539 2.49886279] Tmp Energy: -2.0622552349399865 -------- 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: 99 Function evaluations: 195 Tmp Lattice Constants: [3.43953538 2.4988628 ] Tmp Energy: -2.0622552349399816 -------- 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: 179 Tmp Lattice Constants: [3.43953539 2.49886279] Tmp Energy: -2.062255234939985 -------- 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: 78 Function evaluations: 162 Tmp Lattice Constants: [3.43953539 2.4988628 ] Tmp Energy: -2.062255234939985 -------- 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: 90 Function evaluations: 200 Tmp Lattice Constants: [2.35350171 4.23895914] Tmp Energy: -1.8866481480351558 -------- 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: 88 Function evaluations: 189 Tmp Lattice Constants: [2.35350171 4.34779731] Tmp Energy: -1.886648148035157 -------- 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: 84 Function evaluations: 210 Tmp Lattice Constants: [2.35350171 5.0704494 ] Tmp Energy: -1.8866481480351538 -------- 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: 91 Function evaluations: 208 Tmp Lattice Constants: [2.35350171 4.65189064] Tmp Energy: -1.886648148035158 -------- 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: 76 Function evaluations: 203 Tmp Lattice Constants: [2.35350171 5.78942413] Tmp Energy: -1.8866481480351582 -------- Lattice Constants: [3.43953539 2.49886279] Energy: -2.0622552349399865 Lattice Constants: 3.439535385365338 2.4988627935517513 [ { "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" 3.439535385365338 "source-unit" "angstrom" } "c" { "source-value" 2.4988627935517513 "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" 2.0622552349399865 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Si" "Si" ] } "a" { "source-value" 3.439535385365338 "source-unit" "angstrom" } "c" { "source-value" 2.4988627935517513 "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" } } ]