Element = Lattice = Model = Element: Si Lattice: hcp Model: ThreeBodyCluster_SRS_StephensonRadnySmith_1996_Si__MO_604248666067_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: -2.348256 Iterations: 36 Function evaluations: 75 Tmp Lattice Constants: [3.10602296] Tmp Energy: -2.348255769112834 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -2.348256 Iterations: 36 Function evaluations: 76 Tmp Lattice Constants: [3.10602295] Tmp Energy: -2.3482557691128347 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -2.348256 Iterations: 36 Function evaluations: 75 Tmp Lattice Constants: [3.10602297] Tmp Energy: -2.348255769112834 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -2.348256 Iterations: 34 Function evaluations: 71 Tmp Lattice Constants: [3.10602296] Tmp Energy: -2.3482557691128347 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -2.348256 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [3.10602296] Tmp Energy: -2.348255769112834 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.1060229536145934, 4.057691395054964] Optimization terminated successfully. Current function value: -4.542285 Iterations: 75 Function evaluations: 153 Tmp Lattice Constants: [3.599863 3.53818562] Tmp Energy: -4.542284731949006 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.1060229536145934, 4.311297107245899] Optimization terminated successfully. Current function value: -4.542285 Iterations: 77 Function evaluations: 154 Tmp Lattice Constants: [3.599863 3.5381856] Tmp Energy: -4.54228473194901 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.1060229536145934, 4.564902819436835] Optimization terminated successfully. Current function value: -4.542285 Iterations: 82 Function evaluations: 168 Tmp Lattice Constants: [3.599863 3.53818562] Tmp Energy: -4.542284731949003 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.1060229536145934, 4.818508531627769] Optimization terminated successfully. Current function value: -4.542285 Iterations: 77 Function evaluations: 163 Tmp Lattice Constants: [3.599863 3.53818562] Tmp Energy: -4.542284731949009 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.1060229536145934, 5.072114243818705] Optimization terminated successfully. Current function value: -3.404451 Iterations: 98 Function evaluations: 225 Tmp Lattice Constants: [2.71735365 6.79244127] Tmp Energy: -3.4044514461124815 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.1060229536145934, 5.325719956009641] Optimization terminated successfully. Current function value: -3.404451 Iterations: 93 Function evaluations: 220 Tmp Lattice Constants: [2.71735366 6.99341236] Tmp Energy: -3.4044514461124806 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.1060229536145934, 5.579325668200576] Optimization terminated successfully. Current function value: -3.404451 Iterations: 86 Function evaluations: 203 Tmp Lattice Constants: [2.71735366 7.0814178 ] Tmp Energy: -3.4044514461124797 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.1060229536145934, 5.83293138039151] Optimization terminated successfully. Current function value: -3.404451 Iterations: 92 Function evaluations: 202 Tmp Lattice Constants: [2.71735365 6.82588933] Tmp Energy: -3.40445144611248 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.1060229536145934, 6.086537092582446] Optimization terminated successfully. Current function value: -3.404451 Iterations: 92 Function evaluations: 204 Tmp Lattice Constants: [2.71735366 6.88238505] Tmp Energy: -3.404451446112481 -------- Lattice Constants: [3.599863 3.5381856] Energy: -4.54228473194901 Lattice Constants: 3.599862998415662 3.5381856026967906 [ { "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" 3.599862998415662 "source-unit" "angstrom" } "c" { "source-value" 3.5381856026967906 "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" 4.54228473194901 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Si" "Si" ] } "a" { "source-value" 3.599862998415662 "source-unit" "angstrom" } "c" { "source-value" 3.5381856026967906 "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" } } ]