Element = Lattice = Model = Element: Si Lattice: hcp Model: ThreeBodyCluster_BH_BiswasHamann_1987_Si__MO_019616213550_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: -4.347983 Iterations: 36 Function evaluations: 79 Tmp Lattice Constants: [2.88175101] Tmp Energy: -4.3479831390629124 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -4.347983 Iterations: 36 Function evaluations: 79 Tmp Lattice Constants: [2.88175106] Tmp Energy: -4.347983139062902 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -4.347983 Iterations: 34 Function evaluations: 72 Tmp Lattice Constants: [2.88175106] Tmp Energy: -4.347983139062945 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -4.347983 Iterations: 32 Function evaluations: 71 Tmp Lattice Constants: [2.88175105] Tmp Energy: -4.347983139062927 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -4.347983 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [2.88175107] Tmp Energy: -4.347983139062921 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.8817510618828237, 3.764703822579471] Optimization terminated successfully. Current function value: -4.552130 Iterations: 92 Function evaluations: 192 Tmp Lattice Constants: [3.97256235 2.72048765] Tmp Energy: -4.552130046764811 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.8817510618828237, 3.9999978114906876] Optimization terminated successfully. Current function value: -4.348051 Iterations: 74 Function evaluations: 164 Tmp Lattice Constants: [2.87548348 4.72636728] Tmp Energy: -4.348051057322429 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.8817510618828237, 4.235291800401905] Optimization terminated successfully. Current function value: -4.348051 Iterations: 66 Function evaluations: 146 Tmp Lattice Constants: [2.87548354 4.72636716] Tmp Energy: -4.348051057322486 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.8817510618828237, 4.470585789313121] Optimization terminated successfully. Current function value: -4.348051 Iterations: 72 Function evaluations: 159 Tmp Lattice Constants: [2.8754835 4.72636737] Tmp Energy: -4.348051057322517 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.8817510618828237, 4.705879778224339] Optimization terminated successfully. Current function value: -4.348051 Iterations: 67 Function evaluations: 147 Tmp Lattice Constants: [2.87548352 4.72636731] Tmp Energy: -4.3480510573224995 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.8817510618828237, 4.941173767135556] Optimization terminated successfully. Current function value: -4.348051 Iterations: 74 Function evaluations: 157 Tmp Lattice Constants: [2.87548345 4.72636741] Tmp Energy: -4.348051057322484 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.8817510618828237, 5.176467756046773] Optimization terminated successfully. Current function value: -4.348051 Iterations: 69 Function evaluations: 152 Tmp Lattice Constants: [2.87548355 4.72636718] Tmp Energy: -4.3480510573224995 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.8817510618828237, 5.411761744957989] Optimization terminated successfully. Current function value: -4.348051 Iterations: 77 Function evaluations: 163 Tmp Lattice Constants: [2.87548348 4.72636742] Tmp Energy: -4.3480510573224675 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.8817510618828237, 5.647055733869206] Optimization terminated successfully. Current function value: -4.348051 Iterations: 73 Function evaluations: 158 Tmp Lattice Constants: [2.87548357 4.72636709] Tmp Energy: -4.34805105732247 -------- Lattice Constants: [3.97256235 2.72048765] Energy: -4.552130046764811 Lattice Constants: 3.972562349933911 2.72048764756479 [ { "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" 3.972562349933911 "source-unit" "angstrom" } "c" { "source-value" 2.72048764756479 "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" 4.552130046764811 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Si" "Si" ] } "a" { "source-value" 3.972562349933911 "source-unit" "angstrom" } "c" { "source-value" 2.72048764756479 "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" } } ]