Element = Lattice = Model = Element: Al Lattice: hcp Model: EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_Al__MO_623376124862_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: -3.283619 Iterations: 37 Function evaluations: 81 Tmp Lattice Constants: [2.77338692] Tmp Energy: -3.283618848093742 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.283619 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [2.77338691] Tmp Energy: -3.2836188480937403 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.283619 Iterations: 34 Function evaluations: 72 Tmp Lattice Constants: [2.77338689] Tmp Energy: -3.2836188480937327 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.283619 Iterations: 32 Function evaluations: 68 Tmp Lattice Constants: [2.77338693] Tmp Energy: -3.2836188480937336 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.283619 Iterations: 33 Function evaluations: 73 Tmp Lattice Constants: [2.77338692] Tmp Energy: -3.2836188480937345 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.7733869187533884, 3.623137498802917] Optimization terminated successfully. Current function value: -3.287652 Iterations: 73 Function evaluations: 157 Tmp Lattice Constants: [2.82186075 4.4572606 ] Tmp Energy: -3.2876524097677753 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.7733869187533884, 3.849583592478099] Optimization terminated successfully. Current function value: -3.287652 Iterations: 67 Function evaluations: 146 Tmp Lattice Constants: [2.82186078 4.45726056] Tmp Energy: -3.2876524097677757 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.7733869187533884, 4.076029686153281] Optimization terminated successfully. Current function value: -3.287652 Iterations: 67 Function evaluations: 149 Tmp Lattice Constants: [2.82186077 4.45726062] Tmp Energy: -3.2876524097677766 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.7733869187533884, 4.302475779828463] Optimization terminated successfully. Current function value: -3.287652 Iterations: 62 Function evaluations: 138 Tmp Lattice Constants: [2.82186081 4.45726056] Tmp Energy: -3.2876524097677766 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.7733869187533884, 4.528921873503646] Optimization terminated successfully. Current function value: -3.287652 Iterations: 66 Function evaluations: 147 Tmp Lattice Constants: [2.82186081 4.45726054] Tmp Energy: -3.2876524097677766 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.7733869187533884, 4.755367967178828] Optimization terminated successfully. Current function value: -3.287652 Iterations: 74 Function evaluations: 153 Tmp Lattice Constants: [2.8218608 4.4572606] Tmp Energy: -3.287652409767773 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.7733869187533884, 4.981814060854011] Optimization terminated successfully. Current function value: -3.287652 Iterations: 74 Function evaluations: 156 Tmp Lattice Constants: [2.82186076 4.45726063] Tmp Energy: -3.2876524097677757 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.7733869187533884, 5.208260154529192] Optimization terminated successfully. Current function value: -3.287652 Iterations: 76 Function evaluations: 163 Tmp Lattice Constants: [2.82186077 4.4572607 ] Tmp Energy: -3.28765240976777 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.7733869187533884, 5.434706248204375] Optimization terminated successfully. Current function value: -3.287652 Iterations: 85 Function evaluations: 170 Tmp Lattice Constants: [2.8218608 4.45726058] Tmp Energy: -3.287652409767778 -------- Lattice Constants: [2.8218608 4.45726058] Energy: -3.287652409767778 Lattice Constants: 2.821860799883372 4.45726058288375 [ { "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" [ "Al" "Al" ] } "a" { "source-value" 2.821860799883372 "source-unit" "angstrom" } "c" { "source-value" 4.45726058288375 "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" 3.287652409767778 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Al" "Al" ] } "a" { "source-value" 2.821860799883372 "source-unit" "angstrom" } "c" { "source-value" 4.45726058288375 "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" } } ]