Element = Lattice = Model = Element: F 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: -12.395745 Iterations: 39 Function evaluations: 82 Tmp Lattice Constants: [1.12571886] Tmp Energy: -12.3957450131 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -12.395745 Iterations: 39 Function evaluations: 81 Tmp Lattice Constants: [1.12571885] Tmp Energy: -12.3957450131 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -12.395745 Iterations: 38 Function evaluations: 80 Tmp Lattice Constants: [1.12571885] Tmp Energy: -12.3957450131 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -12.395745 Iterations: 38 Function evaluations: 80 Tmp Lattice Constants: [1.12571885] Tmp Energy: -12.3957450131 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -12.395745 Iterations: 39 Function evaluations: 82 Tmp Lattice Constants: [1.12571886] Tmp Energy: -12.3957450131 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [1.125718860793858, 1.470632961478464] Optimization terminated successfully. Current function value: -12.594131 Iterations: 69 Function evaluations: 147 Tmp Lattice Constants: [1.10328186 1.89761431] Tmp Energy: -12.5941305908 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [1.125718860793858, 1.5625475215708677] Optimization terminated successfully. Current function value: -12.594131 Iterations: 70 Function evaluations: 147 Tmp Lattice Constants: [1.10328185 1.89761434] Tmp Energy: -12.5941305908 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [1.125718860793858, 1.6544620816632718] Optimization terminated successfully. Current function value: -12.594131 Iterations: 68 Function evaluations: 143 Tmp Lattice Constants: [1.10328184 1.89761432] Tmp Energy: -12.5941305908 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [1.125718860793858, 1.7463766417556756] Optimization terminated successfully. Current function value: -12.594131 Iterations: 69 Function evaluations: 142 Tmp Lattice Constants: [1.10328185 1.89761434] Tmp Energy: -12.5941305908 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [1.125718860793858, 1.8382912018480797] Optimization terminated successfully. Current function value: -12.594131 Iterations: 68 Function evaluations: 145 Tmp Lattice Constants: [1.10328185 1.89761433] Tmp Energy: -12.5941305908 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [1.125718860793858, 1.9302057619404838] Optimization terminated successfully. Current function value: -12.594131 Iterations: 61 Function evaluations: 134 Tmp Lattice Constants: [1.10328185 1.89761432] Tmp Energy: -12.5941305908 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [1.125718860793858, 2.022120322032888] Optimization terminated successfully. Current function value: -12.594131 Iterations: 66 Function evaluations: 142 Tmp Lattice Constants: [1.10328185 1.89761432] Tmp Energy: -12.5941305908 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [1.125718860793858, 2.1140348821252917] Optimization terminated successfully. Current function value: -12.594131 Iterations: 69 Function evaluations: 150 Tmp Lattice Constants: [1.10328186 1.89761431] Tmp Energy: -12.5941305908 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [1.125718860793858, 2.2059494422176957] Optimization terminated successfully. Current function value: -12.594131 Iterations: 70 Function evaluations: 146 Tmp Lattice Constants: [1.10328185 1.89761432] Tmp Energy: -12.5941305908 -------- Lattice Constants: [1.10328185 1.89761434] Energy: -12.5941305908 Lattice Constants: 1.10328184931 1.89761433775 [ { "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" [ "F" "F" ] } "a" { "source-value" 1.1032818493089513 "source-unit" "angstrom" } "c" { "source-value" 1.8976143377468393 "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" 12.594130590797452 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "F" "F" ] } "a" { "source-value" 1.1032818493089513 "source-unit" "angstrom" } "c" { "source-value" 1.8976143377468393 "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" } } ]