Element = Lattice = Model = Element: Al Lattice: hcp Model: Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Al__MO_411898953661_002 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: -2.701762 Iterations: 37 Function evaluations: 80 Tmp Lattice Constants: [2.87130897] Tmp Energy: -2.701762134742394 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -2.701762 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [2.87130897] Tmp Energy: -2.701762134742395 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -2.701762 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.87130896] Tmp Energy: -2.701762134742403 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -2.701762 Iterations: 32 Function evaluations: 70 Tmp Lattice Constants: [2.87130897] Tmp Energy: -2.7017621347423937 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -2.701762 Iterations: 33 Function evaluations: 73 Tmp Lattice Constants: [2.87130897] Tmp Energy: -2.701762134742392 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.8713089597877115, 3.7510623175260998] Optimization terminated successfully. Current function value: -2.701771 Iterations: 74 Function evaluations: 151 Tmp Lattice Constants: [2.86994311 4.69326661] Tmp Energy: -2.7017714618850923 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.8713089597877115, 3.9855037123714805] Optimization terminated successfully. Current function value: -2.701771 Iterations: 75 Function evaluations: 161 Tmp Lattice Constants: [2.8699431 4.69326661] Tmp Energy: -2.701771461885094 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.8713089597877115, 4.219945107216862] Optimization terminated successfully. Current function value: -2.701771 Iterations: 73 Function evaluations: 147 Tmp Lattice Constants: [2.86994312 4.69326663] Tmp Energy: -2.701771461885092 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.8713089597877115, 4.454386502062243] Optimization terminated successfully. Current function value: -2.701771 Iterations: 75 Function evaluations: 152 Tmp Lattice Constants: [2.86994311 4.6932666 ] Tmp Energy: -2.7017714618850937 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.8713089597877115, 4.6888278969076245] Optimization terminated successfully. Current function value: -2.701771 Iterations: 62 Function evaluations: 136 Tmp Lattice Constants: [2.86994311 4.69326672] Tmp Energy: -2.70177146188509 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.8713089597877115, 4.923269291753006] Optimization terminated successfully. Current function value: -2.701771 Iterations: 65 Function evaluations: 139 Tmp Lattice Constants: [2.86994304 4.69326679] Tmp Energy: -2.7017714618850817 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.8713089597877115, 5.157710686598388] Optimization terminated successfully. Current function value: -2.701771 Iterations: 71 Function evaluations: 147 Tmp Lattice Constants: [2.86994308 4.69326665] Tmp Energy: -2.7017714618850923 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.8713089597877115, 5.392152081443768] Optimization terminated successfully. Current function value: -2.701771 Iterations: 72 Function evaluations: 157 Tmp Lattice Constants: [2.86994307 4.69326664] Tmp Energy: -2.701771461885093 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.8713089597877115, 5.626593476289149] Optimization terminated successfully. Current function value: -2.701771 Iterations: 71 Function evaluations: 155 Tmp Lattice Constants: [2.86994311 4.69326661] Tmp Energy: -2.701771461885091 -------- Lattice Constants: [2.8699431 4.69326661] Energy: -2.701771461885094 Lattice Constants: 2.869943101106018 4.693266605750929 [ { "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" 2.869943101106018 "source-unit" "angstrom" } "c" { "source-value" 4.693266605750929 "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" 2.701771461885094 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Al" "Al" ] } "a" { "source-value" 2.869943101106018 "source-unit" "angstrom" } "c" { "source-value" 4.693266605750929 "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" } } ]