Element = Lattice = Model = Element: Cl 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: -34.605444 Iterations: 32 Function evaluations: 68 Tmp Lattice Constants: [2.01444952] Tmp Energy: -34.6054438963 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -34.605444 Iterations: 36 Function evaluations: 79 Tmp Lattice Constants: [2.01444952] Tmp Energy: -34.6054438963 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -34.605444 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [2.01444951] Tmp Energy: -34.6054438963 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -34.605444 Iterations: 37 Function evaluations: 80 Tmp Lattice Constants: [2.01444951] Tmp Energy: -34.6054438963 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -34.605444 Iterations: 37 Function evaluations: 78 Tmp Lattice Constants: [2.01444951] Tmp Energy: -34.6054438963 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.0144495245534912, 2.6316658387990546] Optimization terminated successfully. Current function value: -35.159281 Iterations: 70 Function evaluations: 151 Tmp Lattice Constants: [1.97429899 3.39573974] Tmp Energy: -35.1592810069 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.0144495245534912, 2.7961449537239953] Optimization terminated successfully. Current function value: -35.159281 Iterations: 74 Function evaluations: 149 Tmp Lattice Constants: [1.97429898 3.39573977] Tmp Energy: -35.1592810069 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.0144495245534912, 2.960624068648936] Optimization terminated successfully. Current function value: -35.159281 Iterations: 69 Function evaluations: 144 Tmp Lattice Constants: [1.97429897 3.39573973] Tmp Energy: -35.1592810069 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.0144495245534912, 3.1251031835738767] Optimization terminated successfully. Current function value: -35.159281 Iterations: 70 Function evaluations: 148 Tmp Lattice Constants: [1.97429898 3.39573972] Tmp Energy: -35.1592810069 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.0144495245534912, 3.289582298498818] Optimization terminated successfully. Current function value: -35.159281 Iterations: 66 Function evaluations: 139 Tmp Lattice Constants: [1.97429898 3.39573972] Tmp Energy: -35.1592810069 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.0144495245534912, 3.454061413423759] Optimization terminated successfully. Current function value: -35.159281 Iterations: 67 Function evaluations: 147 Tmp Lattice Constants: [1.97429897 3.39573976] Tmp Energy: -35.1592810069 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.0144495245534912, 3.6185405283486998] Optimization terminated successfully. Current function value: -35.159281 Iterations: 69 Function evaluations: 149 Tmp Lattice Constants: [1.97429898 3.39573975] Tmp Energy: -35.1592810069 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.0144495245534912, 3.7830196432736405] Optimization terminated successfully. Current function value: -35.159281 Iterations: 70 Function evaluations: 152 Tmp Lattice Constants: [1.97429899 3.39573976] Tmp Energy: -35.1592810069 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.0144495245534912, 3.947498758198581] Optimization terminated successfully. Current function value: -35.159281 Iterations: 72 Function evaluations: 158 Tmp Lattice Constants: [1.974299 3.39573973] Tmp Energy: -35.1592810069 -------- Lattice Constants: [1.97429899 3.39573976] Energy: -35.1592810069 Lattice Constants: 1.97429899294 3.39573976093 [ { "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" [ "Cl" "Cl" ] } "a" { "source-value" 1.9742989929434596 "source-unit" "angstrom" } "c" { "source-value" 3.3957397609314626 "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" 35.15928100692546 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Cl" "Cl" ] } "a" { "source-value" 1.9742989929434596 "source-unit" "angstrom" } "c" { "source-value" 3.3957397609314626 "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" } } ]