Element = Lattice = Model = Element: Au Lattice: hcp Model: EAM_Dynamo_AcklandTichyVitek_1987_Au__MO_104891429740_005 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: -3.779763 Iterations: 38 Function evaluations: 79 Tmp Lattice Constants: [2.89184312] Tmp Energy: -3.779762963986272 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.779763 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [2.89184315] Tmp Energy: -3.779762963986271 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.779763 Iterations: 36 Function evaluations: 78 Tmp Lattice Constants: [2.89184313] Tmp Energy: -3.7797629639862707 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.779763 Iterations: 33 Function evaluations: 70 Tmp Lattice Constants: [2.89184315] Tmp Energy: -3.779762963986269 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.779763 Iterations: 34 Function evaluations: 71 Tmp Lattice Constants: [2.89184312] Tmp Energy: -3.7797629639862733 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.891843121685087, 3.7778880342963768] Optimization terminated successfully. Current function value: -3.783518 Iterations: 78 Function evaluations: 160 Tmp Lattice Constants: [2.86546047 4.79614333] Tmp Energy: -3.7835180033202875 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.891843121685087, 4.0140060364399] Optimization terminated successfully. Current function value: -3.783518 Iterations: 70 Function evaluations: 156 Tmp Lattice Constants: [2.86546046 4.79614325] Tmp Energy: -3.7835180033202827 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.891843121685087, 4.250124038583424] Optimization terminated successfully. Current function value: -3.783518 Iterations: 74 Function evaluations: 155 Tmp Lattice Constants: [2.86546051 4.79614328] Tmp Energy: -3.783518003320274 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.891843121685087, 4.486242040726947] Optimization terminated successfully. Current function value: -3.783518 Iterations: 69 Function evaluations: 144 Tmp Lattice Constants: [2.86546045 4.79614334] Tmp Energy: -3.783518003320291 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.891843121685087, 4.722360042870471] Optimization terminated successfully. Current function value: -3.783518 Iterations: 63 Function evaluations: 141 Tmp Lattice Constants: [2.86546048 4.7961433 ] Tmp Energy: -3.7835180033202875 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.891843121685087, 4.958478045013995] Optimization terminated successfully. Current function value: -3.783518 Iterations: 70 Function evaluations: 152 Tmp Lattice Constants: [2.86546044 4.79614337] Tmp Energy: -3.7835180033202955 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.891843121685087, 5.1945960471575185] Optimization terminated successfully. Current function value: -3.783518 Iterations: 73 Function evaluations: 150 Tmp Lattice Constants: [2.86546046 4.79614335] Tmp Energy: -3.783518003320292 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.891843121685087, 5.430714049301041] Optimization terminated successfully. Current function value: -3.783518 Iterations: 74 Function evaluations: 158 Tmp Lattice Constants: [2.86546048 4.79614331] Tmp Energy: -3.783518003320295 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.891843121685087, 5.6668320514445645] Optimization terminated successfully. Current function value: -3.783518 Iterations: 76 Function evaluations: 163 Tmp Lattice Constants: [2.86546049 4.79614338] Tmp Energy: -3.7835180033202813 -------- Lattice Constants: [2.86546044 4.79614337] Energy: -3.7835180033202955 Lattice Constants: 2.865460441225387 4.79614337160988 [ { "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" [ "Au" "Au" ] } "a" { "source-value" 2.865460441225387 "source-unit" "angstrom" } "c" { "source-value" 4.79614337160988 "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" 3.7835180033202955 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Au" "Au" ] } "a" { "source-value" 2.865460441225387 "source-unit" "angstrom" } "c" { "source-value" 4.79614337160988 "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" } } ]