Element = Lattice = Model = Element: Si Lattice: hcp Model: SW_HauchHollandMarder_1999Brittle_Si__MO_119167353542_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: -2.530426 Iterations: 36 Function evaluations: 76 Tmp Lattice Constants: [3.05930014] Tmp Energy: -2.5304255679551124 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -2.530426 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [3.05930014] Tmp Energy: -2.5304255679551115 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -2.530426 Iterations: 36 Function evaluations: 76 Tmp Lattice Constants: [3.05930014] Tmp Energy: -2.5304255679551098 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -2.530426 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [3.05930015] Tmp Energy: -2.530425567955112 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -2.530426 Iterations: 33 Function evaluations: 70 Tmp Lattice Constants: [3.05930014] Tmp Energy: -2.5304255679551115 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.059300144016746, 3.996652972194197] Optimization terminated successfully. Current function value: -2.922446 Iterations: 79 Function evaluations: 165 Tmp Lattice Constants: [3.85572258 3.36837154] Tmp Energy: -2.92244593505825 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.059300144016746, 4.246443782956334] Optimization terminated successfully. Current function value: -2.922446 Iterations: 70 Function evaluations: 151 Tmp Lattice Constants: [3.8557226 3.36837153] Tmp Energy: -2.92244593505825 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.059300144016746, 4.496234593718471] Optimization terminated successfully. Current function value: -2.530426 Iterations: 78 Function evaluations: 166 Tmp Lattice Constants: [3.05930016 4.99581618] Tmp Energy: -2.5304255679551106 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.059300144016746, 4.7460254044806085] Optimization terminated successfully. Current function value: -2.530426 Iterations: 71 Function evaluations: 148 Tmp Lattice Constants: [3.05930016 4.99581618] Tmp Energy: -2.5304255679551115 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.059300144016746, 4.995816215242746] Optimization terminated successfully. Current function value: -2.530426 Iterations: 74 Function evaluations: 151 Tmp Lattice Constants: [3.05930014 4.99581622] Tmp Energy: -2.530425567955112 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.059300144016746, 5.245607026004883] Optimization terminated successfully. Current function value: -2.530426 Iterations: 71 Function evaluations: 148 Tmp Lattice Constants: [3.05930014 4.99581622] Tmp Energy: -2.530425567955111 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.059300144016746, 5.495397836767021] Optimization terminated successfully. Current function value: -2.530426 Iterations: 82 Function evaluations: 170 Tmp Lattice Constants: [3.05930013 4.99581623] Tmp Energy: -2.5304255679551106 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.059300144016746, 5.745188647529157] Optimization terminated successfully. Current function value: -2.530426 Iterations: 83 Function evaluations: 174 Tmp Lattice Constants: [3.05930014 4.99581621] Tmp Energy: -2.5304255679551115 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.059300144016746, 5.9949794582912945] Optimization terminated successfully. Current function value: -2.530426 Iterations: 73 Function evaluations: 157 Tmp Lattice Constants: [3.05930014 4.99581624] Tmp Energy: -2.530425567955111 -------- Lattice Constants: [3.85572258 3.36837154] Energy: -2.92244593505825 Lattice Constants: 3.8557225818775596 3.3683715369032834 [ { "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" 3.8557225818775596 "source-unit" "angstrom" } "c" { "source-value" 3.3683715369032834 "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" 2.92244593505825 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Si" "Si" ] } "a" { "source-value" 3.8557225818775596 "source-unit" "angstrom" } "c" { "source-value" 3.3683715369032834 "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" } } ]