Element = Lattice = Model = Element: Si Lattice: hcp Model: Tersoff_LAMMPS_ErhartAlbe_2005SiII_SiC__MO_408791041969_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: -3.986546 Iterations: 35 Function evaluations: 74 Tmp Lattice Constants: [2.79022762] Tmp Energy: -3.986545676347065 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.986546 Iterations: 37 Function evaluations: 80 Tmp Lattice Constants: [2.79022761] Tmp Energy: -3.9865456763470672 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.986546 Iterations: 34 Function evaluations: 72 Tmp Lattice Constants: [2.79022761] Tmp Energy: -3.9865456763470664 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.986546 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [2.79022761] Tmp Energy: -3.9865456763470664 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.986546 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.79022761] Tmp Energy: -3.986545676347066 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.7902276123408223, 3.6451380887782627] Optimization terminated successfully. Current function value: -4.237307 Iterations: 79 Function evaluations: 166 Tmp Lattice Constants: [4.04911444 2.58660302] Tmp Energy: -4.237307198880134 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.7902276123408223, 3.872959219326904] Optimization terminated successfully. Current function value: -3.988898 Iterations: 82 Function evaluations: 175 Tmp Lattice Constants: [2.7766216 4.60026851] Tmp Energy: -3.988897752656241 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.7902276123408223, 4.100780349875546] Optimization terminated successfully. Current function value: -3.988898 Iterations: 75 Function evaluations: 156 Tmp Lattice Constants: [2.77662161 4.60026849] Tmp Energy: -3.9888977526562406 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.7902276123408223, 4.328601480424187] Optimization terminated successfully. Current function value: -3.988898 Iterations: 69 Function evaluations: 144 Tmp Lattice Constants: [2.77662161 4.60026852] Tmp Energy: -3.9888977526562406 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.7902276123408223, 4.556422610972828] Optimization terminated successfully. Current function value: -3.988898 Iterations: 69 Function evaluations: 149 Tmp Lattice Constants: [2.77662161 4.60026848] Tmp Energy: -3.988897752656241 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.7902276123408223, 4.78424374152147] Optimization terminated successfully. Current function value: -3.988898 Iterations: 71 Function evaluations: 149 Tmp Lattice Constants: [2.77662161 4.60026852] Tmp Energy: -3.988897752656243 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.7902276123408223, 5.012064872070112] Optimization terminated successfully. Current function value: -3.988898 Iterations: 75 Function evaluations: 158 Tmp Lattice Constants: [2.77662161 4.60026851] Tmp Energy: -3.988897752656242 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.7902276123408223, 5.239886002618752] Optimization terminated successfully. Current function value: -3.988898 Iterations: 79 Function evaluations: 166 Tmp Lattice Constants: [2.7766216 4.60026853] Tmp Energy: -3.9888977526562397 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.7902276123408223, 5.467707133167393] Optimization terminated successfully. Current function value: -3.656695 Iterations: 96 Function evaluations: 223 Tmp Lattice Constants: [2.5957847 5.93160672] Tmp Energy: -3.6566950103174354 -------- Lattice Constants: [4.04911444 2.58660302] Energy: -4.237307198880134 Lattice Constants: 4.04911443505779 2.5866030154765207 [ { "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" 4.04911443505779 "source-unit" "angstrom" } "c" { "source-value" 2.5866030154765207 "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" 4.237307198880134 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Si" "Si" ] } "a" { "source-value" 4.04911443505779 "source-unit" "angstrom" } "c" { "source-value" 2.5866030154765207 "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" } } ]