Element = Lattice = Model = Element: Si Lattice: hcp Model: MFF_MistriotisFlytzanisFarantos_1989_Si__MO_080526771943_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: -4.535516 Iterations: 38 Function evaluations: 83 Tmp Lattice Constants: [2.95363445] Tmp Energy: -4.5355159746424505 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -4.535516 Iterations: 37 Function evaluations: 79 Tmp Lattice Constants: [2.95363446] Tmp Energy: -4.535515974642437 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -4.535516 Iterations: 34 Function evaluations: 71 Tmp Lattice Constants: [2.95363445] Tmp Energy: -4.535515974642436 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -4.535516 Iterations: 34 Function evaluations: 72 Tmp Lattice Constants: [2.95363445] Tmp Energy: -4.535515974642433 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -4.535516 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [2.95363445] Tmp Energy: -4.535515974642437 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.9536344468593625, 3.85861188347364] Optimization terminated successfully. Current function value: -4.537317 Iterations: 77 Function evaluations: 160 Tmp Lattice Constants: [2.93551048 4.88197378] Tmp Energy: -4.537316843423917 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.9536344468593625, 4.099775126190742] Optimization terminated successfully. Current function value: -4.537317 Iterations: 72 Function evaluations: 151 Tmp Lattice Constants: [2.93551055 4.88197363] Tmp Energy: -4.537316843423921 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.9536344468593625, 4.340938368907845] Optimization terminated successfully. Current function value: -4.537317 Iterations: 70 Function evaluations: 153 Tmp Lattice Constants: [2.93551052 4.88197372] Tmp Energy: -4.537316843423925 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.9536344468593625, 4.582101611624947] Optimization terminated successfully. Current function value: -4.537317 Iterations: 76 Function evaluations: 160 Tmp Lattice Constants: [2.93551053 4.88197365] Tmp Energy: -4.537316843423923 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.9536344468593625, 4.8232648543420495] Optimization terminated successfully. Current function value: -4.537317 Iterations: 67 Function evaluations: 150 Tmp Lattice Constants: [2.93551056 4.88197359] Tmp Energy: -4.537316843423922 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.9536344468593625, 5.064428097059152] Optimization terminated successfully. Current function value: -4.537317 Iterations: 76 Function evaluations: 163 Tmp Lattice Constants: [2.93551051 4.88197372] Tmp Energy: -4.53731684342392 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.9536344468593625, 5.305591339776255] Optimization terminated successfully. Current function value: -4.537317 Iterations: 74 Function evaluations: 160 Tmp Lattice Constants: [2.9355105 4.88197374] Tmp Energy: -4.5373168434239215 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.9536344468593625, 5.546754582493357] Optimization terminated successfully. Current function value: -4.537317 Iterations: 76 Function evaluations: 154 Tmp Lattice Constants: [2.93551053 4.88197363] Tmp Energy: -4.53731684342392 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.9536344468593625, 5.787917825210459] Optimization terminated successfully. Current function value: -4.537317 Iterations: 72 Function evaluations: 155 Tmp Lattice Constants: [2.93551052 4.88197372] Tmp Energy: -4.537316843423911 -------- Lattice Constants: [2.93551052 4.88197372] Energy: -4.537316843423925 Lattice Constants: 2.9355105187473005 4.8819737238441645 [ { "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" 2.9355105187473005 "source-unit" "angstrom" } "c" { "source-value" 4.8819737238441645 "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" 4.537316843423925 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Si" "Si" ] } "a" { "source-value" 2.9355105187473005 "source-unit" "angstrom" } "c" { "source-value" 4.8819737238441645 "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" } } ]