Element = Lattice = Model = Element: Si Lattice: hcp Model: Three_Body_Stillinger_Weber_Balamane_Hauch_Brittle_Si__MO_381114941873_001 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: -2.803466 Iterations: 37 Function evaluations: 77 Tmp Lattice Constants: [3.0516232] Tmp Energy: -2.80346642862 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -2.803466 Iterations: 36 Function evaluations: 74 Tmp Lattice Constants: [3.05162321] Tmp Energy: -2.80346642862 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -2.803466 Iterations: 36 Function evaluations: 76 Tmp Lattice Constants: [3.0516232] Tmp Energy: -2.80346642862 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -2.803466 Iterations: 33 Function evaluations: 70 Tmp Lattice Constants: [3.0516232] Tmp Energy: -2.80346642862 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -2.803466 Iterations: 33 Function evaluations: 70 Tmp Lattice Constants: [3.0516232] Tmp Energy: -2.80346642862 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.051623203698549, 3.986623859359326] Optimization terminated successfully. Current function value: -2.868174 Iterations: 76 Function evaluations: 161 Tmp Lattice Constants: [3.70771909 3.55119866] Tmp Energy: -2.86817404779 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.051623203698549, 4.235787850569284] Optimization terminated successfully. Current function value: -2.804360 Iterations: 76 Function evaluations: 163 Tmp Lattice Constants: [3.06133153 4.94958515] Tmp Energy: -2.80436029572 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.051623203698549, 4.4849518417792416] Optimization terminated successfully. Current function value: -2.804360 Iterations: 66 Function evaluations: 138 Tmp Lattice Constants: [3.06133154 4.94958513] Tmp Energy: -2.80436029572 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.051623203698549, 4.7341158329891995] Optimization terminated successfully. Current function value: -2.804360 Iterations: 73 Function evaluations: 152 Tmp Lattice Constants: [3.06133154 4.94958511] Tmp Energy: -2.80436029572 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.051623203698549, 4.983279824199157] Optimization terminated successfully. Current function value: -2.804360 Iterations: 67 Function evaluations: 139 Tmp Lattice Constants: [3.06133153 4.94958517] Tmp Energy: -2.80436029572 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.051623203698549, 5.232443815409115] Optimization terminated successfully. Current function value: -2.804360 Iterations: 77 Function evaluations: 160 Tmp Lattice Constants: [3.06133154 4.94958512] Tmp Energy: -2.80436029572 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.051623203698549, 5.481607806619073] Optimization terminated successfully. Current function value: -2.804360 Iterations: 70 Function evaluations: 152 Tmp Lattice Constants: [3.06133153 4.94958514] Tmp Energy: -2.80436029572 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.051623203698549, 5.73077179782903] Optimization terminated successfully. Current function value: -2.804360 Iterations: 76 Function evaluations: 161 Tmp Lattice Constants: [3.06133154 4.94958513] Tmp Energy: -2.80436029572 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.051623203698549, 5.979935789038989] Optimization terminated successfully. Current function value: -2.804360 Iterations: 77 Function evaluations: 163 Tmp Lattice Constants: [3.06133153 4.94958513] Tmp Energy: -2.80436029572 -------- Lattice Constants: [3.70771909 3.55119866] Energy: -2.86817404779 Lattice Constants: 3.70771909018 3.55119865589 [ { "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" 3.707719090181267 "source-unit" "angstrom" } "c" { "source-value" 3.5511986558916595 "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" 2.868174047794017 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Si" "Si" ] } "a" { "source-value" 3.707719090181267 "source-unit" "angstrom" } "c" { "source-value" 3.5511986558916595 "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" } } ]