Element = Lattice = Model = Element: Al Lattice: hcp Model: EAM_Dynamo_Cai_Ye_AlCu__MO_942551040047_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: -3.283035 Iterations: 36 Function evaluations: 79 Tmp Lattice Constants: [2.87931719] Tmp Energy: -3.28303531043 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.283035 Iterations: 36 Function evaluations: 79 Tmp Lattice Constants: [2.87931715] Tmp Energy: -3.28303531043 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.283035 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.87931722] Tmp Energy: -3.28303531043 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.283035 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [2.87931715] Tmp Energy: -3.28303531043 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.283035 Iterations: 34 Function evaluations: 75 Tmp Lattice Constants: [2.87931722] Tmp Energy: -3.28303531043 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.879317153338343, 3.761524177771696] Optimization terminated successfully. Current function value: -3.287410 Iterations: 81 Function evaluations: 167 Tmp Lattice Constants: [2.84027766 4.8247166 ] Tmp Energy: -3.28740952138 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.879317153338343, 3.9966194388824268] Optimization terminated successfully. Current function value: -3.287410 Iterations: 77 Function evaluations: 169 Tmp Lattice Constants: [2.84027762 4.82471667] Tmp Energy: -3.28740952138 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.879317153338343, 4.231714699993158] Optimization terminated successfully. Current function value: -3.287410 Iterations: 64 Function evaluations: 141 Tmp Lattice Constants: [2.84027762 4.82471661] Tmp Energy: -3.28740952138 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.879317153338343, 4.4668099611038885] Optimization terminated successfully. Current function value: -3.287410 Iterations: 68 Function evaluations: 153 Tmp Lattice Constants: [2.84027767 4.82471657] Tmp Energy: -3.28740952138 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.879317153338343, 4.70190522221462] Optimization terminated successfully. Current function value: -3.287410 Iterations: 69 Function evaluations: 148 Tmp Lattice Constants: [2.84027768 4.82471664] Tmp Energy: -3.28740952138 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.879317153338343, 4.937000483325352] Optimization terminated successfully. Current function value: -3.287410 Iterations: 67 Function evaluations: 143 Tmp Lattice Constants: [2.8402777 4.82471667] Tmp Energy: -3.28740952138 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.879317153338343, 5.172095744436082] Optimization terminated successfully. Current function value: -3.287410 Iterations: 70 Function evaluations: 150 Tmp Lattice Constants: [2.84027771 4.82471642] Tmp Energy: -3.28740952138 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.879317153338343, 5.407191005546813] Optimization terminated successfully. Current function value: -3.287410 Iterations: 76 Function evaluations: 163 Tmp Lattice Constants: [2.84027769 4.82471655] Tmp Energy: -3.28740952138 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.879317153338343, 5.6422862666575435] Optimization terminated successfully. Current function value: -3.287410 Iterations: 77 Function evaluations: 161 Tmp Lattice Constants: [2.84027769 4.82471658] Tmp Energy: -3.28740952138 -------- Lattice Constants: [2.84027769 4.82471655] Energy: -3.28740952138 Lattice Constants: 2.84027768668 4.82471655119 [ { "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" 2.840277686681506 "source-unit" "angstrom" } "c" { "source-value" 4.8247165511934345 "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" 3.2874095213817265 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Al" "Al" ] } "a" { "source-value" 2.840277686681506 "source-unit" "angstrom" } "c" { "source-value" 4.8247165511934345 "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" } } ]