Element = Lattice = Model = Element: Ho 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: -5.326381 Iterations: 39 Function evaluations: 84 Tmp Lattice Constants: [3.79191083] Tmp Energy: -5.32638069646 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -5.326381 Iterations: 41 Function evaluations: 89 Tmp Lattice Constants: [3.79191083] Tmp Energy: -5.32638069646 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -5.326381 Iterations: 38 Function evaluations: 83 Tmp Lattice Constants: [3.79191084] Tmp Energy: -5.32638069646 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -5.326381 Iterations: 37 Function evaluations: 80 Tmp Lattice Constants: [3.79191086] Tmp Energy: -5.32638069646 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -5.326381 Iterations: 36 Function evaluations: 76 Tmp Lattice Constants: [3.79191084] Tmp Energy: -5.32638069646 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.791910835308954, 4.953731571540094] Optimization terminated successfully. Current function value: -5.411626 Iterations: 73 Function evaluations: 155 Tmp Lattice Constants: [3.71633325 6.39199058] Tmp Energy: -5.41162588912 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.791910835308954, 5.263339794761349] Optimization terminated successfully. Current function value: -5.411626 Iterations: 82 Function evaluations: 166 Tmp Lattice Constants: [3.71633324 6.39199056] Tmp Energy: -5.41162588912 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.791910835308954, 5.572948017982606] Optimization terminated successfully. Current function value: -5.411626 Iterations: 71 Function evaluations: 152 Tmp Lattice Constants: [3.71633325 6.39199067] Tmp Energy: -5.41162588912 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.791910835308954, 5.882556241203861] Optimization terminated successfully. Current function value: -5.411626 Iterations: 69 Function evaluations: 146 Tmp Lattice Constants: [3.71633325 6.39199064] Tmp Energy: -5.41162588912 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.791910835308954, 6.192164464425117] Optimization terminated successfully. Current function value: -5.411626 Iterations: 67 Function evaluations: 148 Tmp Lattice Constants: [3.71633324 6.39199066] Tmp Energy: -5.41162588912 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.791910835308954, 6.5017726876463735] Optimization terminated successfully. Current function value: -5.411626 Iterations: 65 Function evaluations: 141 Tmp Lattice Constants: [3.71633325 6.39199063] Tmp Energy: -5.41162588912 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.791910835308954, 6.811380910867629] Optimization terminated successfully. Current function value: -5.411626 Iterations: 69 Function evaluations: 153 Tmp Lattice Constants: [3.71633326 6.39199064] Tmp Energy: -5.41162588912 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.791910835308954, 7.120989134088884] Optimization terminated successfully. Current function value: -5.411626 Iterations: 75 Function evaluations: 159 Tmp Lattice Constants: [3.71633325 6.39199058] Tmp Energy: -5.41162588912 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.791910835308954, 7.43059735731014] Optimization terminated successfully. Current function value: -5.411626 Iterations: 71 Function evaluations: 156 Tmp Lattice Constants: [3.71633324 6.39199057] Tmp Energy: -5.41162588912 -------- Lattice Constants: [3.71633325 6.39199058] Energy: -5.41162588912 Lattice Constants: 3.71633324592 6.39199057893 [ { "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" [ "Ho" "Ho" ] } "a" { "source-value" 3.7163332459240195 "source-unit" "angstrom" } "c" { "source-value" 6.391990578934937 "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" 5.4116258891210975 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ho" "Ho" ] } "a" { "source-value" 3.7163332459240195 "source-unit" "angstrom" } "c" { "source-value" 6.391990578934937 "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" } } ]