Element = Lattice = Model = Element: Cu Lattice: hcp Model: EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_CuAgAu__MO_318213562153_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: -3.534102 Iterations: 36 Function evaluations: 76 Tmp Lattice Constants: [2.56896113] Tmp Energy: -3.534102336137395 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.534102 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.56896116] Tmp Energy: -3.5341023361373893 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.534102 Iterations: 33 Function evaluations: 74 Tmp Lattice Constants: [2.5689612] Tmp Energy: -3.534102336137367 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.534102 Iterations: 34 Function evaluations: 76 Tmp Lattice Constants: [2.56896116] Tmp Energy: -3.5341023361374027 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.534102 Iterations: 35 Function evaluations: 74 Tmp Lattice Constants: [2.56896116] Tmp Energy: -3.53410233613739 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.5689611623354716, 3.356076808932847] Optimization terminated successfully. Current function value: -3.537292 Iterations: 69 Function evaluations: 147 Tmp Lattice Constants: [2.54525959 4.26879806] Tmp Energy: -3.5372920279204902 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.5689611623354716, 3.5658316094911497] Optimization terminated successfully. Current function value: -3.537292 Iterations: 70 Function evaluations: 149 Tmp Lattice Constants: [2.54525964 4.26879801] Tmp Energy: -3.537292027920497 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.5689611623354716, 3.7755864100494527] Optimization terminated successfully. Current function value: -3.537292 Iterations: 68 Function evaluations: 146 Tmp Lattice Constants: [2.54525967 4.26879793] Tmp Energy: -3.5372920279205036 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.5689611623354716, 3.9853412106077557] Optimization terminated successfully. Current function value: -3.537292 Iterations: 65 Function evaluations: 142 Tmp Lattice Constants: [2.54525964 4.26879799] Tmp Energy: -3.5372920279205076 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.5689611623354716, 4.195096011166059] Optimization terminated successfully. Current function value: -3.537292 Iterations: 63 Function evaluations: 136 Tmp Lattice Constants: [2.54525969 4.26879788] Tmp Energy: -3.5372920279205013 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.5689611623354716, 4.404850811724362] Optimization terminated successfully. Current function value: -3.537292 Iterations: 66 Function evaluations: 143 Tmp Lattice Constants: [2.5452596 4.268798 ] Tmp Energy: -3.537292027920497 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.5689611623354716, 4.614605612282665] Optimization terminated successfully. Current function value: -3.537292 Iterations: 67 Function evaluations: 140 Tmp Lattice Constants: [2.54525966 4.26879794] Tmp Energy: -3.537292027920517 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.5689611623354716, 4.824360412840967] Optimization terminated successfully. Current function value: -3.537292 Iterations: 76 Function evaluations: 159 Tmp Lattice Constants: [2.54525967 4.26879797] Tmp Energy: -3.537292027920507 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.5689611623354716, 5.034115213399271] Optimization terminated successfully. Current function value: -3.537292 Iterations: 76 Function evaluations: 164 Tmp Lattice Constants: [2.54525966 4.2687979 ] Tmp Energy: -3.537292027920501 -------- Lattice Constants: [2.54525966 4.26879794] Energy: -3.537292027920517 Lattice Constants: 2.545259661055899 4.268797940995595 [ { "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" [ "Cu" "Cu" ] } "a" { "source-value" 2.545259661055899 "source-unit" "angstrom" } "c" { "source-value" 4.268797940995595 "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" 3.537292027920517 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Cu" "Cu" ] } "a" { "source-value" 2.545259661055899 "source-unit" "angstrom" } "c" { "source-value" 4.268797940995595 "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" } } ]