Element = Lattice = Model = Element: Si Lattice: hcp Model: Three_Body_Stillinger_Weber_Hauch_Brittle_Si__MO_119167353542_003 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: -2.625692 Iterations: 36 Function evaluations: 74 Tmp Lattice Constants: [3.0516232] Tmp Energy: -2.62569165145 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -2.625692 Iterations: 37 Function evaluations: 78 Tmp Lattice Constants: [3.0516232] Tmp Energy: -2.62569165145 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -2.625692 Iterations: 36 Function evaluations: 76 Tmp Lattice Constants: [3.0516232] Tmp Energy: -2.62569165145 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -2.625692 Iterations: 34 Function evaluations: 71 Tmp Lattice Constants: [3.0516232] Tmp Energy: -2.62569165145 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -2.625692 Iterations: 34 Function evaluations: 72 Tmp Lattice Constants: [3.0516232] Tmp Energy: -2.62569165145 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.0516232009045785, 3.986623855709299] Optimization terminated successfully. Current function value: -2.686296 Iterations: 72 Function evaluations: 156 Tmp Lattice Constants: [3.7077191 3.55119864] Tmp Energy: -2.68629599959 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.0516232009045785, 4.23578784669113] Optimization terminated successfully. Current function value: -2.626529 Iterations: 76 Function evaluations: 162 Tmp Lattice Constants: [3.06133152 4.94958517] Tmp Energy: -2.62652883621 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.0516232009045785, 4.484951837672961] Optimization terminated successfully. Current function value: -2.626529 Iterations: 73 Function evaluations: 153 Tmp Lattice Constants: [3.06133154 4.94958514] Tmp Energy: -2.62652883621 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.0516232009045785, 4.734115828654792] Optimization terminated successfully. Current function value: -2.626529 Iterations: 69 Function evaluations: 148 Tmp Lattice Constants: [3.06133154 4.94958513] Tmp Energy: -2.62652883621 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.0516232009045785, 4.983279819636623] Optimization terminated successfully. Current function value: -2.626529 Iterations: 68 Function evaluations: 146 Tmp Lattice Constants: [3.06133153 4.94958517] Tmp Energy: -2.62652883621 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.0516232009045785, 5.232443810618454] Optimization terminated successfully. Current function value: -2.626529 Iterations: 71 Function evaluations: 151 Tmp Lattice Constants: [3.06133152 4.94958516] Tmp Energy: -2.62652883621 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.0516232009045785, 5.481607801600286] Optimization terminated successfully. Current function value: -2.626529 Iterations: 74 Function evaluations: 156 Tmp Lattice Constants: [3.06133154 4.94958514] Tmp Energy: -2.62652883621 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.0516232009045785, 5.730771792582116] Optimization terminated successfully. Current function value: -2.626529 Iterations: 73 Function evaluations: 150 Tmp Lattice Constants: [3.06133155 4.94958513] Tmp Energy: -2.62652883621 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.0516232009045785, 5.979935783563947] Optimization terminated successfully. Current function value: -2.626529 Iterations: 72 Function evaluations: 158 Tmp Lattice Constants: [3.06133154 4.94958511] Tmp Energy: -2.62652883621 -------- Lattice Constants: [3.7077191 3.55119864] Energy: -2.68629599959 Lattice Constants: 3.70771909554 3.55119864318 [ { "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" 3.707719095540199 "source-unit" "angstrom" } "c" { "source-value" 3.5511986431841107 "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" 2.6862959995924673 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Si" "Si" ] } "a" { "source-value" 3.707719095540199 "source-unit" "angstrom" } "c" { "source-value" 3.5511986431841107 "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" } } ]