Element = Lattice = Model = Element: Al Lattice: hcp Model: EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_Al__MO_060567868558_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: -3.570090 Iterations: 36 Function evaluations: 78 Tmp Lattice Constants: [2.88613964] Tmp Energy: -3.57008977604653 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.570090 Iterations: 35 Function evaluations: 78 Tmp Lattice Constants: [2.88613967] Tmp Energy: -3.570089776046519 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.570090 Iterations: 36 Function evaluations: 79 Tmp Lattice Constants: [2.88613959] Tmp Energy: -3.570089776046525 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.570090 Iterations: 33 Function evaluations: 72 Tmp Lattice Constants: [2.88613967] Tmp Energy: -3.5700897760465184 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.570090 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [2.88613964] Tmp Energy: -3.5700897760465256 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.8861396372318304, 3.770437033407644] Optimization terminated successfully. Current function value: -3.578845 Iterations: 72 Function evaluations: 160 Tmp Lattice Constants: [2.83119955 4.89329052] Tmp Energy: -3.5788447021017995 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.8861396372318304, 4.006089347995621] Optimization terminated successfully. Current function value: -3.578845 Iterations: 68 Function evaluations: 150 Tmp Lattice Constants: [2.83119964 4.89329056] Tmp Energy: -3.5788447021017986 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.8861396372318304, 4.241741662583599] Optimization terminated successfully. Current function value: -3.578845 Iterations: 69 Function evaluations: 143 Tmp Lattice Constants: [2.83119962 4.89329043] Tmp Energy: -3.5788447021018026 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.8861396372318304, 4.477393977171577] Optimization terminated successfully. Current function value: -3.578845 Iterations: 70 Function evaluations: 148 Tmp Lattice Constants: [2.83119961 4.89329055] Tmp Energy: -3.5788447021018004 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.8861396372318304, 4.713046291759555] Optimization terminated successfully. Current function value: -3.578845 Iterations: 66 Function evaluations: 145 Tmp Lattice Constants: [2.83119959 4.89329037] Tmp Energy: -3.5788447021017973 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.8861396372318304, 4.9486986063475324] Optimization terminated successfully. Current function value: -3.578845 Iterations: 69 Function evaluations: 151 Tmp Lattice Constants: [2.83119964 4.89329051] Tmp Energy: -3.5788447021018044 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.8861396372318304, 5.18435092093551] Optimization terminated successfully. Current function value: -3.578845 Iterations: 72 Function evaluations: 150 Tmp Lattice Constants: [2.83119959 4.8932906 ] Tmp Energy: -3.578844702101794 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.8861396372318304, 5.420003235523487] Optimization terminated successfully. Current function value: -3.578845 Iterations: 71 Function evaluations: 152 Tmp Lattice Constants: [2.83119962 4.89329047] Tmp Energy: -3.578844702101803 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.8861396372318304, 5.655655550111465] Optimization terminated successfully. Current function value: -3.578845 Iterations: 75 Function evaluations: 162 Tmp Lattice Constants: [2.8311996 4.89329059] Tmp Energy: -3.5788447021018 -------- Lattice Constants: [2.83119964 4.89329051] Energy: -3.5788447021018044 Lattice Constants: 2.8311996407103592 4.893290510696046 [ { "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" 2.8311996407103592 "source-unit" "angstrom" } "c" { "source-value" 4.893290510696046 "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" 3.5788447021018044 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Al" "Al" ] } "a" { "source-value" 2.8311996407103592 "source-unit" "angstrom" } "c" { "source-value" 4.893290510696046 "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" } } ]