Element = Lattice = Model = Element: Si Lattice: hcp Model: Tersoff_LAMMPS_Tersoff_1988T2_Si__MO_245095684871_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: -4.079226 Iterations: 35 Function evaluations: 74 Tmp Lattice Constants: [2.73005664] Tmp Energy: -4.079226415891174 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -4.079226 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [2.73005665] Tmp Energy: -4.079226415891173 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -4.079226 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [2.73005664] Tmp Energy: -4.079226415891173 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -4.079226 Iterations: 33 Function evaluations: 72 Tmp Lattice Constants: [2.73005664] Tmp Energy: -4.079226415891172 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -4.079226 Iterations: 35 Function evaluations: 74 Tmp Lattice Constants: [2.73005665] Tmp Energy: -4.079226415891173 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.7300566449761408, 3.5665310661792606] Optimization terminated successfully. Current function value: -4.079237 Iterations: 68 Function evaluations: 150 Tmp Lattice Constants: [2.7289358 4.46182773] Tmp Energy: -4.079237012196646 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.7300566449761408, 3.789439257815464] Optimization terminated successfully. Current function value: -4.079237 Iterations: 71 Function evaluations: 150 Tmp Lattice Constants: [2.7289358 4.46182776] Tmp Energy: -4.079237012196645 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.7300566449761408, 4.012347449451668] Optimization terminated successfully. Current function value: -4.079237 Iterations: 70 Function evaluations: 149 Tmp Lattice Constants: [2.72893581 4.4618277 ] Tmp Energy: -4.079237012196646 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.7300566449761408, 4.235255641087871] Optimization terminated successfully. Current function value: -4.079237 Iterations: 69 Function evaluations: 145 Tmp Lattice Constants: [2.72893581 4.46182773] Tmp Energy: -4.0792370121966455 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.7300566449761408, 4.458163832724075] Optimization terminated successfully. Current function value: -4.079237 Iterations: 68 Function evaluations: 147 Tmp Lattice Constants: [2.7289358 4.46182773] Tmp Energy: -4.079237012196645 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.7300566449761408, 4.6810720243602795] Optimization terminated successfully. Current function value: -4.079237 Iterations: 66 Function evaluations: 141 Tmp Lattice Constants: [2.72893581 4.46182769] Tmp Energy: -4.0792370121966455 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.7300566449761408, 4.903980215996484] Optimization terminated successfully. Current function value: -4.079237 Iterations: 69 Function evaluations: 144 Tmp Lattice Constants: [2.72893581 4.46182771] Tmp Energy: -4.0792370121966455 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.7300566449761408, 5.126888407632686] Optimization terminated successfully. Current function value: -4.079237 Iterations: 73 Function evaluations: 155 Tmp Lattice Constants: [2.7289358 4.46182769] Tmp Energy: -4.079237012196645 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.7300566449761408, 5.34979659926889] Optimization terminated successfully. Current function value: -4.079237 Iterations: 76 Function evaluations: 159 Tmp Lattice Constants: [2.7289358 4.4618277] Tmp Energy: -4.079237012196646 -------- Lattice Constants: [2.7289358 4.46182773] Energy: -4.079237012196646 Lattice Constants: 2.728935804706783 4.461827727494894 [ { "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" 2.728935804706783 "source-unit" "angstrom" } "c" { "source-value" 4.461827727494894 "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" 4.079237012196646 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Si" "Si" ] } "a" { "source-value" 2.728935804706783 "source-unit" "angstrom" } "c" { "source-value" 4.461827727494894 "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" } } ]