Element = Lattice = Model = Element: Pu 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: -3.620181 Iterations: 39 Function evaluations: 84 Tmp Lattice Constants: [3.69316301] Tmp Energy: -3.62018090932 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.620181 Iterations: 39 Function evaluations: 83 Tmp Lattice Constants: [3.69316299] Tmp Energy: -3.62018090932 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.620181 Iterations: 38 Function evaluations: 83 Tmp Lattice Constants: [3.69316301] Tmp Energy: -3.62018090932 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.620181 Iterations: 37 Function evaluations: 79 Tmp Lattice Constants: [3.69316299] Tmp Energy: -3.62018090932 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.620181 Iterations: 36 Function evaluations: 76 Tmp Lattice Constants: [3.69316301] Tmp Energy: -3.62018090932 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.693162992713044, 4.824727930174414] Optimization terminated successfully. Current function value: -3.678120 Iterations: 71 Function evaluations: 156 Tmp Lattice Constants: [3.61955359 6.22553221] Tmp Energy: -3.67811952401 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.693162992713044, 5.126273425810314] Optimization terminated successfully. Current function value: -3.678120 Iterations: 76 Function evaluations: 157 Tmp Lattice Constants: [3.6195536 6.22553219] Tmp Energy: -3.67811952401 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.693162992713044, 5.427818921446216] Optimization terminated successfully. Current function value: -3.678120 Iterations: 77 Function evaluations: 162 Tmp Lattice Constants: [3.61955358 6.22553217] Tmp Energy: -3.67811952401 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.693162992713044, 5.729364417082116] Optimization terminated successfully. Current function value: -3.678120 Iterations: 70 Function evaluations: 152 Tmp Lattice Constants: [3.61955357 6.22553219] Tmp Energy: -3.67811952401 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.693162992713044, 6.030909912718017] Optimization terminated successfully. Current function value: -3.678120 Iterations: 66 Function evaluations: 142 Tmp Lattice Constants: [3.61955358 6.22553228] Tmp Energy: -3.67811952401 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.693162992713044, 6.332455408353918] Optimization terminated successfully. Current function value: -3.678120 Iterations: 65 Function evaluations: 144 Tmp Lattice Constants: [3.61955357 6.22553224] Tmp Energy: -3.67811952401 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.693162992713044, 6.634000903989819] Optimization terminated successfully. Current function value: -3.678120 Iterations: 74 Function evaluations: 158 Tmp Lattice Constants: [3.61955358 6.2255323 ] Tmp Energy: -3.67811952401 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.693162992713044, 6.935546399625719] Optimization terminated successfully. Current function value: -3.678120 Iterations: 71 Function evaluations: 157 Tmp Lattice Constants: [3.61955355 6.22553221] Tmp Energy: -3.67811952401 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.693162992713044, 7.23709189526162] Optimization terminated successfully. Current function value: -3.678120 Iterations: 73 Function evaluations: 154 Tmp Lattice Constants: [3.61955356 6.22553217] Tmp Energy: -3.67811952401 -------- Lattice Constants: [3.61955355 6.22553221] Energy: -3.67811952401 Lattice Constants: 3.61955355091 6.22553220722 [ { "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" [ "Pu" "Pu" ] } "a" { "source-value" 3.619553550910475 "source-unit" "angstrom" } "c" { "source-value" 6.225532207217959 "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" 3.6781195240126023 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Pu" "Pu" ] } "a" { "source-value" 3.619553550910475 "source-unit" "angstrom" } "c" { "source-value" 6.225532207217959 "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" } } ]