Element = Lattice = Model = Element: Al Lattice: hcp Model: EAM_Dynamo_LiuLiuBorucki_1999_AlCu__MO_020851069572_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: -3.333369 Iterations: 36 Function evaluations: 79 Tmp Lattice Constants: [2.8589319] Tmp Energy: -3.3333693737186434 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.333369 Iterations: 35 Function evaluations: 79 Tmp Lattice Constants: [2.85893188] Tmp Energy: -3.3333693737186527 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.333369 Iterations: 35 Function evaluations: 77 Tmp Lattice Constants: [2.85893181] Tmp Energy: -3.3333693737186447 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.333369 Iterations: 32 Function evaluations: 68 Tmp Lattice Constants: [2.85893187] Tmp Energy: -3.333369373718652 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.333369 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.85893187] Tmp Energy: -3.333369373718651 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.8589318810845725, 3.734892969617321] Optimization terminated successfully. Current function value: -3.341994 Iterations: 69 Function evaluations: 150 Tmp Lattice Constants: [2.81730919 4.88097109] Tmp Energy: -3.34199437663558 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.8589318810845725, 3.968323780218403] Optimization terminated successfully. Current function value: -3.341994 Iterations: 73 Function evaluations: 154 Tmp Lattice Constants: [2.81730919 4.88097105] Tmp Energy: -3.34199437663558 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.8589318810845725, 4.201754590819486] Optimization terminated successfully. Current function value: -3.341994 Iterations: 69 Function evaluations: 147 Tmp Lattice Constants: [2.8173092 4.88097113] Tmp Energy: -3.3419943766355815 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.8589318810845725, 4.4351854014205685] Optimization terminated successfully. Current function value: -3.341994 Iterations: 75 Function evaluations: 163 Tmp Lattice Constants: [2.81730918 4.8809712 ] Tmp Energy: -3.3419943766355837 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.8589318810845725, 4.668616212021651] Optimization terminated successfully. Current function value: -3.341994 Iterations: 65 Function evaluations: 146 Tmp Lattice Constants: [2.81730923 4.88097113] Tmp Energy: -3.34199437663558 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.8589318810845725, 4.9020470226227335] Optimization terminated successfully. Current function value: -3.341994 Iterations: 70 Function evaluations: 145 Tmp Lattice Constants: [2.81730921 4.88097119] Tmp Energy: -3.341994376635576 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.8589318810845725, 5.135477833223817] Optimization terminated successfully. Current function value: -3.341994 Iterations: 73 Function evaluations: 157 Tmp Lattice Constants: [2.81730924 4.88097118] Tmp Energy: -3.341994376635578 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.8589318810845725, 5.3689086438248985] Optimization terminated successfully. Current function value: -3.341994 Iterations: 74 Function evaluations: 157 Tmp Lattice Constants: [2.81730921 4.88097114] Tmp Energy: -3.34199437663558 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.8589318810845725, 5.602339454425981] Optimization terminated successfully. Current function value: -3.341994 Iterations: 74 Function evaluations: 156 Tmp Lattice Constants: [2.81730923 4.88097109] Tmp Energy: -3.341994376635574 -------- Lattice Constants: [2.81730918 4.8809712 ] Energy: -3.3419943766355837 Lattice Constants: 2.8173091835668003 4.88097119619565 [ { "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" 2.8173091835668003 "source-unit" "angstrom" } "c" { "source-value" 4.88097119619565 "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" 3.3419943766355837 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Al" "Al" ] } "a" { "source-value" 2.8173091835668003 "source-unit" "angstrom" } "c" { "source-value" 4.88097119619565 "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" } } ]