Element = Lattice = Model = Element: Al Lattice: hcp Model: LennardJones612_UniversalShifted__MO_959249795837_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: -20.845875 Iterations: 34 Function evaluations: 72 Tmp Lattice Constants: [2.38968914] Tmp Energy: -20.8458748212 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -20.845875 Iterations: 33 Function evaluations: 72 Tmp Lattice Constants: [2.38968915] Tmp Energy: -20.8458748212 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -20.845875 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [2.38968913] Tmp Energy: -20.8458748212 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -20.845875 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [2.38968912] Tmp Energy: -20.8458748212 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -20.845875 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [2.38968913] Tmp Energy: -20.8458748212 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.389689150662161, 3.121876833593178] Optimization terminated successfully. Current function value: -21.179499 Iterations: 72 Function evaluations: 159 Tmp Lattice Constants: [2.34205962 4.02827787] Tmp Energy: -21.1794991475 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.389689150662161, 3.3169941356927515] Optimization terminated successfully. Current function value: -21.179499 Iterations: 74 Function evaluations: 154 Tmp Lattice Constants: [2.34205961 4.02827787] Tmp Energy: -21.1794991475 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.389689150662161, 3.512111437792325] Optimization terminated successfully. Current function value: -21.179499 Iterations: 72 Function evaluations: 151 Tmp Lattice Constants: [2.34205961 4.02827782] Tmp Energy: -21.1794991475 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.389689150662161, 3.7072287398918986] Optimization terminated successfully. Current function value: -21.179499 Iterations: 70 Function evaluations: 142 Tmp Lattice Constants: [2.34205961 4.02827784] Tmp Energy: -21.1794991475 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.389689150662161, 3.902346041991472] Optimization terminated successfully. Current function value: -21.179499 Iterations: 73 Function evaluations: 153 Tmp Lattice Constants: [2.34205961 4.02827787] Tmp Energy: -21.1794991475 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.389689150662161, 4.097463344091046] Optimization terminated successfully. Current function value: -21.179499 Iterations: 66 Function evaluations: 144 Tmp Lattice Constants: [2.34205961 4.02827783] Tmp Energy: -21.1794991475 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.389689150662161, 4.292580646190619] Optimization terminated successfully. Current function value: -21.179499 Iterations: 71 Function evaluations: 152 Tmp Lattice Constants: [2.3420596 4.02827792] Tmp Energy: -21.1794991475 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.389689150662161, 4.487697948290193] Optimization terminated successfully. Current function value: -21.179499 Iterations: 73 Function evaluations: 155 Tmp Lattice Constants: [2.34205959 4.02827789] Tmp Energy: -21.1794991475 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.389689150662161, 4.682815250389766] Optimization terminated successfully. Current function value: -21.179499 Iterations: 69 Function evaluations: 147 Tmp Lattice Constants: [2.34205961 4.02827784] Tmp Energy: -21.1794991475 -------- Lattice Constants: [2.34205961 4.02827784] Energy: -21.1794991475 Lattice Constants: 2.34205960755 4.02827783606 [ { "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" 2.3420596075480535 "source-unit" "angstrom" } "c" { "source-value" 4.028277836056198 "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" 21.17949914747097 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Al" "Al" ] } "a" { "source-value" 2.3420596075480535 "source-unit" "angstrom" } "c" { "source-value" 4.028277836056198 "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" } } ]