Element = Lattice = Model = Element: Si Lattice: hcp Model: SW_ZhangXieHu_2014OptimizedSW2_Si__MO_475612090600_004 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: -2.792128 Iterations: 36 Function evaluations: 76 Tmp Lattice Constants: [2.84251692] Tmp Energy: -2.792128047024593 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -2.792128 Iterations: 36 Function evaluations: 75 Tmp Lattice Constants: [2.84251691] Tmp Energy: -2.7921280470245984 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -2.792128 Iterations: 34 Function evaluations: 71 Tmp Lattice Constants: [2.84251691] Tmp Energy: -2.792128047024598 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -2.792128 Iterations: 32 Function evaluations: 68 Tmp Lattice Constants: [2.84251691] Tmp Energy: -2.7921280470245993 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -2.792128 Iterations: 34 Function evaluations: 71 Tmp Lattice Constants: [2.8425169] Tmp Energy: -2.792128047024599 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.8425169074907903, 3.713448537912774] Optimization terminated successfully. Current function value: -3.002240 Iterations: 75 Function evaluations: 156 Tmp Lattice Constants: [3.5324884 3.13692375] Tmp Energy: -3.002239640703494 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.8425169074907903, 3.945539071532322] Optimization terminated successfully. Current function value: -2.792128 Iterations: 82 Function evaluations: 172 Tmp Lattice Constants: [2.84251691 4.6418107 ] Tmp Energy: -2.7921280470245984 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.8425169074907903, 4.17762960515187] Optimization terminated successfully. Current function value: -2.792128 Iterations: 71 Function evaluations: 151 Tmp Lattice Constants: [2.84251689 4.64181072] Tmp Energy: -2.7921280470245966 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.8425169074907903, 4.409720138771418] Optimization terminated successfully. Current function value: -2.792128 Iterations: 66 Function evaluations: 148 Tmp Lattice Constants: [2.84251691 4.64181069] Tmp Energy: -2.792128047024598 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.8425169074907903, 4.641810672390967] Optimization terminated successfully. Current function value: -2.792128 Iterations: 78 Function evaluations: 157 Tmp Lattice Constants: [2.84251689 4.64181072] Tmp Energy: -2.792128047024599 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.8425169074907903, 4.873901206010516] Optimization terminated successfully. Current function value: -2.792128 Iterations: 77 Function evaluations: 160 Tmp Lattice Constants: [2.8425169 4.64181069] Tmp Energy: -2.7921280470245993 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.8425169074907903, 5.105991739630064] Optimization terminated successfully. Current function value: -2.792128 Iterations: 72 Function evaluations: 153 Tmp Lattice Constants: [2.84251691 4.64181065] Tmp Energy: -2.7921280470245993 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.8425169074907903, 5.338082273249612] Optimization terminated successfully. Current function value: -2.792128 Iterations: 77 Function evaluations: 163 Tmp Lattice Constants: [2.84251691 4.64181065] Tmp Energy: -2.7921280470245997 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.8425169074907903, 5.57017280686916] Optimization terminated successfully. Current function value: -2.792128 Iterations: 78 Function evaluations: 164 Tmp Lattice Constants: [2.8425169 4.64181069] Tmp Energy: -2.792128047024599 -------- Lattice Constants: [3.5324884 3.13692375] Energy: -3.002239640703494 Lattice Constants: 3.5324883979965453 3.1369237477107745 [ { "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" 3.5324883979965453 "source-unit" "angstrom" } "c" { "source-value" 3.1369237477107745 "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" 3.002239640703494 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Si" "Si" ] } "a" { "source-value" 3.5324883979965453 "source-unit" "angstrom" } "c" { "source-value" 3.1369237477107745 "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" } } ]