Element = Lattice = Model = Element: Al Lattice: hcp Model: EAM_Dynamo_LandaWynblattSiegel_2000_AlPb__MO_699137396381_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: -3.334020 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [2.86262502] Tmp Energy: -3.3340201488159207 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.334020 Iterations: 35 Function evaluations: 74 Tmp Lattice Constants: [2.86262504] Tmp Energy: -3.334020148815918 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.334020 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [2.86262502] Tmp Energy: -3.3340201488159185 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.334020 Iterations: 33 Function evaluations: 73 Tmp Lattice Constants: [2.86262501] Tmp Energy: -3.3340201488159185 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.334020 Iterations: 34 Function evaluations: 76 Tmp Lattice Constants: [2.86262501] Tmp Energy: -3.3340201488159207 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.862625018507245, 3.739717664142935] Optimization terminated successfully. Current function value: -3.341723 Iterations: 77 Function evaluations: 162 Tmp Lattice Constants: [2.81049359 4.90156463] Tmp Energy: -3.3417229053995 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.862625018507245, 3.973450018151868] Optimization terminated successfully. Current function value: -3.341723 Iterations: 72 Function evaluations: 158 Tmp Lattice Constants: [2.8104935 4.90156488] Tmp Energy: -3.3417229053995117 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.862625018507245, 4.207182372160801] Optimization terminated successfully. Current function value: -3.341723 Iterations: 69 Function evaluations: 154 Tmp Lattice Constants: [2.81049353 4.90156475] Tmp Energy: -3.34172290539951 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.862625018507245, 4.440914726169734] Optimization terminated successfully. Current function value: -3.341723 Iterations: 73 Function evaluations: 158 Tmp Lattice Constants: [2.81049349 4.90156485] Tmp Energy: -3.3417229053995112 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.862625018507245, 4.674647080178668] Optimization terminated successfully. Current function value: -3.341723 Iterations: 70 Function evaluations: 148 Tmp Lattice Constants: [2.81049355 4.90156465] Tmp Energy: -3.3417229053995112 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.862625018507245, 4.908379434187602] Optimization terminated successfully. Current function value: -3.341723 Iterations: 69 Function evaluations: 149 Tmp Lattice Constants: [2.8104935 4.9015649] Tmp Energy: -3.3417229053995037 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.862625018507245, 5.1421117881965355] Optimization terminated successfully. Current function value: -3.341723 Iterations: 71 Function evaluations: 158 Tmp Lattice Constants: [2.8104935 4.90156476] Tmp Energy: -3.34172290539951 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.862625018507245, 5.375844142205469] Optimization terminated successfully. Current function value: -3.341723 Iterations: 71 Function evaluations: 154 Tmp Lattice Constants: [2.81049348 4.90156476] Tmp Energy: -3.341722905399504 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.862625018507245, 5.609576496214402] Optimization terminated successfully. Current function value: -3.341723 Iterations: 75 Function evaluations: 158 Tmp Lattice Constants: [2.81049354 4.90156469] Tmp Energy: -3.3417229053995072 -------- Lattice Constants: [2.8104935 4.90156488] Energy: -3.3417229053995117 Lattice Constants: 2.8104935028883666 4.901564882993922 [ { "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" 2.8104935028883666 "source-unit" "angstrom" } "c" { "source-value" 4.901564882993922 "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" 3.3417229053995117 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Al" "Al" ] } "a" { "source-value" 2.8104935028883666 "source-unit" "angstrom" } "c" { "source-value" 4.901564882993922 "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" } } ]