Element = Lattice = Model = Element: W Lattice: hcp Model: Morse_Shifted_GirifalcoWeizer_1959LowCutoff_W__MO_489351836217_002 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: -8.368920 Iterations: 35 Function evaluations: 74 Tmp Lattice Constants: [2.82332065] Tmp Energy: -8.368919842932215 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -8.368920 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [2.82332066] Tmp Energy: -8.368919842932222 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -8.368920 Iterations: 34 Function evaluations: 72 Tmp Lattice Constants: [2.82332064] Tmp Energy: -8.368919842932218 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -8.368920 Iterations: 32 Function evaluations: 70 Tmp Lattice Constants: [2.82332066] Tmp Energy: -8.36891984293223 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -8.368920 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [2.82332064] Tmp Energy: -8.368919842932227 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.8233206585049633, 3.6883706632510695] Optimization terminated successfully. Current function value: -8.368920 Iterations: 69 Function evaluations: 147 Tmp Lattice Constants: [2.8232132 4.61081356] Tmp Energy: -8.3689200886149 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.8233206585049633, 3.918893829704261] Optimization terminated successfully. Current function value: -8.368920 Iterations: 69 Function evaluations: 148 Tmp Lattice Constants: [2.82321321 4.61081358] Tmp Energy: -8.36892008861489 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.8233206585049633, 4.149416996157453] Optimization terminated successfully. Current function value: -8.368920 Iterations: 75 Function evaluations: 151 Tmp Lattice Constants: [2.82321322 4.61081357] Tmp Energy: -8.368920088614889 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.8233206585049633, 4.3799401626106444] Optimization terminated successfully. Current function value: -8.368920 Iterations: 70 Function evaluations: 147 Tmp Lattice Constants: [2.82321322 4.6108136 ] Tmp Energy: -8.368920088614894 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.8233206585049633, 4.610463329063837] Optimization terminated successfully. Current function value: -8.368920 Iterations: 67 Function evaluations: 145 Tmp Lattice Constants: [2.82321324 4.6108135 ] Tmp Energy: -8.368920088614882 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.8233206585049633, 4.840986495517029] Optimization terminated successfully. Current function value: -8.368920 Iterations: 71 Function evaluations: 148 Tmp Lattice Constants: [2.82321322 4.61081354] Tmp Energy: -8.368920088614898 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.8233206585049633, 5.071509661970221] Optimization terminated successfully. Current function value: -8.368920 Iterations: 73 Function evaluations: 154 Tmp Lattice Constants: [2.82321325 4.61081352] Tmp Energy: -8.368920088614889 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.8233206585049633, 5.302032828423412] Optimization terminated successfully. Current function value: -8.368920 Iterations: 78 Function evaluations: 163 Tmp Lattice Constants: [2.82321321 4.61081354] Tmp Energy: -8.368920088614894 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.8233206585049633, 5.532555994876604] Optimization terminated successfully. Current function value: -8.368920 Iterations: 72 Function evaluations: 154 Tmp Lattice Constants: [2.82321322 4.61081352] Tmp Energy: -8.368920088614884 -------- Lattice Constants: [2.8232132 4.61081356] Energy: -8.3689200886149 Lattice Constants: 2.823213201312668 4.610813560417657 [ { "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" [ "W" "W" ] } "a" { "source-value" 2.823213201312668 "source-unit" "angstrom" } "c" { "source-value" 4.610813560417657 "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" 8.3689200886149 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "W" "W" ] } "a" { "source-value" 2.823213201312668 "source-unit" "angstrom" } "c" { "source-value" 4.610813560417657 "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" } } ]