Element = Lattice = Model = Element: Rn 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: -0.179025 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [2.91771308] Tmp Energy: -0.17902547408437378 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -0.179025 Iterations: 36 Function evaluations: 79 Tmp Lattice Constants: [2.91771308] Tmp Energy: -0.17902547408437353 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -0.179025 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.91771309] Tmp Energy: -0.179025474084373 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -0.179025 Iterations: 32 Function evaluations: 69 Tmp Lattice Constants: [2.9177131] Tmp Energy: -0.1790254740843732 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -0.179025 Iterations: 33 Function evaluations: 73 Tmp Lattice Constants: [2.91771308] Tmp Energy: -0.17902547408437366 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.9177130818367027, 3.811684408716426] Optimization terminated successfully. Current function value: -0.179025 Iterations: 66 Function evaluations: 145 Tmp Lattice Constants: [2.9176937 4.76466887] Tmp Energy: -0.17902547439277405 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.9177130818367027, 4.049914684261203] Optimization terminated successfully. Current function value: -0.179025 Iterations: 73 Function evaluations: 159 Tmp Lattice Constants: [2.91769369 4.76466883] Tmp Energy: -0.1790254743927744 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.9177130818367027, 4.2881449598059795] Optimization terminated successfully. Current function value: -0.179025 Iterations: 69 Function evaluations: 146 Tmp Lattice Constants: [2.91769369 4.76466893] Tmp Energy: -0.17902547439277489 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.9177130818367027, 4.526375235350756] Optimization terminated successfully. Current function value: -0.179025 Iterations: 68 Function evaluations: 147 Tmp Lattice Constants: [2.91769372 4.7646689 ] Tmp Energy: -0.17902547439277408 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.9177130818367027, 4.7646055108955325] Optimization terminated successfully. Current function value: -0.179025 Iterations: 73 Function evaluations: 154 Tmp Lattice Constants: [2.91769368 4.7646689 ] Tmp Energy: -0.17902547439277453 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.9177130818367027, 5.0028357864403095] Optimization terminated successfully. Current function value: -0.179025 Iterations: 74 Function evaluations: 154 Tmp Lattice Constants: [2.91769366 4.76466891] Tmp Energy: -0.17902547439277464 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.9177130818367027, 5.241066061985086] Optimization terminated successfully. Current function value: -0.179025 Iterations: 75 Function evaluations: 159 Tmp Lattice Constants: [2.91769367 4.76466897] Tmp Energy: -0.17902547439277397 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.9177130818367027, 5.479296337529862] Optimization terminated successfully. Current function value: -0.179025 Iterations: 75 Function evaluations: 156 Tmp Lattice Constants: [2.9176937 4.76466882] Tmp Energy: -0.1790254743927744 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.9177130818367027, 5.7175266130746385] Optimization terminated successfully. Current function value: -0.179025 Iterations: 73 Function evaluations: 152 Tmp Lattice Constants: [2.91769372 4.76466893] Tmp Energy: -0.17902547439277433 -------- Lattice Constants: [2.91769369 4.76466893] Energy: -0.17902547439277489 Lattice Constants: 2.9176936864367367 4.764668927775018 [ { "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" [ "Rn" "Rn" ] } "a" { "source-value" 2.9176936864367367 "source-unit" "angstrom" } "c" { "source-value" 4.764668927775018 "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" 0.17902547439277489 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Rn" "Rn" ] } "a" { "source-value" 2.9176936864367367 "source-unit" "angstrom" } "c" { "source-value" 4.764668927775018 "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" } } ]