Element = Lattice = Model = Element: Pu Lattice: hcp Model: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 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: -3.905479 Iterations: 37 Function evaluations: 79 Tmp Lattice Constants: [3.63740909] Tmp Energy: -3.9054790838256723 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.905479 Iterations: 37 Function evaluations: 80 Tmp Lattice Constants: [3.63740909] Tmp Energy: -3.9054790838256697 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.905479 Iterations: 38 Function evaluations: 84 Tmp Lattice Constants: [3.63740909] Tmp Energy: -3.9054790838256785 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.905479 Iterations: 38 Function evaluations: 82 Tmp Lattice Constants: [3.63740907] Tmp Energy: -3.9054790838256648 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.905479 Iterations: 36 Function evaluations: 80 Tmp Lattice Constants: [3.63740908] Tmp Energy: -3.9054790838256745 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.6374090937897563, 4.751891341623607] Optimization terminated successfully. Current function value: -3.905479 Iterations: 73 Function evaluations: 155 Tmp Lattice Constants: [3.63738489 5.93994323] Tmp Energy: -3.9054790905535377 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.6374090937897563, 5.048884550475082] Optimization terminated successfully. Current function value: -3.905479 Iterations: 74 Function evaluations: 156 Tmp Lattice Constants: [3.63738493 5.93994316] Tmp Energy: -3.905479090553514 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.6374090937897563, 5.345877759326558] Optimization terminated successfully. Current function value: -3.905479 Iterations: 73 Function evaluations: 151 Tmp Lattice Constants: [3.63738492 5.93994315] Tmp Energy: -3.905479090553519 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.6374090937897563, 5.642870968178033] Optimization terminated successfully. Current function value: -3.905479 Iterations: 66 Function evaluations: 143 Tmp Lattice Constants: [3.63738492 5.93994328] Tmp Energy: -3.905479090553506 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.6374090937897563, 5.939864177029508] Optimization terminated successfully. Current function value: -3.905479 Iterations: 64 Function evaluations: 138 Tmp Lattice Constants: [3.63738494 5.93994309] Tmp Energy: -3.9054790905535164 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.6374090937897563, 6.236857385880984] Optimization terminated successfully. Current function value: -3.905479 Iterations: 76 Function evaluations: 158 Tmp Lattice Constants: [3.63738493 5.93994305] Tmp Energy: -3.9054790905535044 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.6374090937897563, 6.53385059473246] Optimization terminated successfully. Current function value: -3.905479 Iterations: 68 Function evaluations: 149 Tmp Lattice Constants: [3.63738493 5.93994317] Tmp Energy: -3.905479090553524 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.6374090937897563, 6.830843803583934] Optimization terminated successfully. Current function value: -3.905479 Iterations: 77 Function evaluations: 158 Tmp Lattice Constants: [3.63738493 5.93994316] Tmp Energy: -3.9054790905535346 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.6374090937897563, 7.12783701243541] Optimization terminated successfully. Current function value: -3.905479 Iterations: 78 Function evaluations: 163 Tmp Lattice Constants: [3.63738489 5.93994321] Tmp Energy: -3.9054790905535244 -------- Lattice Constants: [3.63738489 5.93994323] Energy: -3.9054790905535377 Lattice Constants: 3.6373848918642797 5.939943231144723 [ { "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" 3.6373848918642797 "source-unit" "angstrom" } "c" { "source-value" 5.939943231144723 "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" 3.9054790905535377 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Pu" "Pu" ] } "a" { "source-value" 3.6373848918642797 "source-unit" "angstrom" } "c" { "source-value" 5.939943231144723 "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" } } ]