Element = Lattice = Model = Element: Xe Lattice: hcp Model: Pair_Lennard_Jones_Shifted_Bernardes_HighCutoff_Xe__MO_796748253903_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: -0.158068 Iterations: 38 Function evaluations: 83 Tmp Lattice Constants: [4.407302] Tmp Energy: -0.158067925817 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -0.158068 Iterations: 40 Function evaluations: 89 Tmp Lattice Constants: [4.407302] Tmp Energy: -0.158067925817 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -0.158068 Iterations: 38 Function evaluations: 80 Tmp Lattice Constants: [4.40730193] Tmp Energy: -0.158067925817 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -0.158068 Iterations: 38 Function evaluations: 84 Tmp Lattice Constants: [4.40730198] Tmp Energy: -0.158067925817 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -0.158068 Iterations: 38 Function evaluations: 83 Tmp Lattice Constants: [4.407302] Tmp Energy: -0.158067925817 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [4.407301998138431, 5.757675220153543] Optimization terminated successfully. Current function value: -0.160566 Iterations: 81 Function evaluations: 167 Tmp Lattice Constants: [4.31952354 7.42916868] Tmp Energy: -0.160566439777 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [4.407301998138431, 6.117529921413139] Optimization terminated successfully. Current function value: -0.160566 Iterations: 81 Function evaluations: 167 Tmp Lattice Constants: [4.31952352 7.42916867] Tmp Energy: -0.160566439777 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [4.407301998138431, 6.477384622672735] Optimization terminated successfully. Current function value: -0.160566 Iterations: 72 Function evaluations: 151 Tmp Lattice Constants: [4.3195235 7.42916871] Tmp Energy: -0.160566439777 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [4.407301998138431, 6.837239323932332] Optimization terminated successfully. Current function value: -0.160566 Iterations: 72 Function evaluations: 152 Tmp Lattice Constants: [4.31952351 7.42916874] Tmp Energy: -0.160566439777 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [4.407301998138431, 7.197094025191928] Optimization terminated successfully. Current function value: -0.160566 Iterations: 75 Function evaluations: 156 Tmp Lattice Constants: [4.31952353 7.42916877] Tmp Energy: -0.160566439777 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [4.407301998138431, 7.556948726451525] Optimization terminated successfully. Current function value: -0.160566 Iterations: 68 Function evaluations: 151 Tmp Lattice Constants: [4.31952353 7.42916869] Tmp Energy: -0.160566439777 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [4.407301998138431, 7.916803427711122] Optimization terminated successfully. Current function value: -0.160566 Iterations: 66 Function evaluations: 151 Tmp Lattice Constants: [4.31952355 7.42916868] Tmp Energy: -0.160566439777 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [4.407301998138431, 8.276658128970716] Optimization terminated successfully. Current function value: -0.160566 Iterations: 79 Function evaluations: 167 Tmp Lattice Constants: [4.31952349 7.42916874] Tmp Energy: -0.160566439777 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [4.407301998138431, 8.636512830230314] Optimization terminated successfully. Current function value: -0.160566 Iterations: 72 Function evaluations: 152 Tmp Lattice Constants: [4.3195235 7.42916885] Tmp Energy: -0.160566439777 -------- Lattice Constants: [4.31952352 7.42916867] Energy: -0.160566439777 Lattice Constants: 4.31952352403 7.42916866542 [ { "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" [ "Xe" "Xe" ] } "a" { "source-value" 4.319523524025853 "source-unit" "angstrom" } "c" { "source-value" 7.429168665420866 "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" 0.16056643977684693 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Xe" "Xe" ] } "a" { "source-value" 4.319523524025853 "source-unit" "angstrom" } "c" { "source-value" 7.429168665420866 "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" } } ]