Element = Lattice = Model = Element: P 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: -38.829313 Iterations: 31 Function evaluations: 67 Tmp Lattice Constants: [2.11319738] Tmp Energy: -38.8293134301 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -38.829313 Iterations: 33 Function evaluations: 69 Tmp Lattice Constants: [2.11319738] Tmp Energy: -38.8293134301 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -38.829313 Iterations: 34 Function evaluations: 71 Tmp Lattice Constants: [2.11319739] Tmp Energy: -38.8293134301 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -38.829313 Iterations: 36 Function evaluations: 78 Tmp Lattice Constants: [2.11319737] Tmp Energy: -38.8293134301 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -38.829313 Iterations: 37 Function evaluations: 78 Tmp Lattice Constants: [2.11319737] Tmp Energy: -38.8293134301 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.113197373878209, 2.7606694889552115] Optimization terminated successfully. Current function value: -39.450751 Iterations: 69 Function evaluations: 151 Tmp Lattice Constants: [2.07107869 3.56219806] Tmp Energy: -39.4507507672 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.113197373878209, 2.933211332014912] Optimization terminated successfully. Current function value: -39.450751 Iterations: 76 Function evaluations: 153 Tmp Lattice Constants: [2.07107865 3.56219811] Tmp Energy: -39.4507507672 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.113197373878209, 3.1057531750746126] Optimization terminated successfully. Current function value: -39.450751 Iterations: 71 Function evaluations: 147 Tmp Lattice Constants: [2.07107867 3.56219812] Tmp Energy: -39.4507507672 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.113197373878209, 3.278295018134313] Optimization terminated successfully. Current function value: -39.450751 Iterations: 74 Function evaluations: 161 Tmp Lattice Constants: [2.07107865 3.56219812] Tmp Energy: -39.4507507672 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.113197373878209, 3.450836861194014] Optimization terminated successfully. Current function value: -39.450751 Iterations: 68 Function evaluations: 142 Tmp Lattice Constants: [2.07107865 3.56219814] Tmp Energy: -39.4507507672 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.113197373878209, 3.623378704253715] Optimization terminated successfully. Current function value: -39.450751 Iterations: 62 Function evaluations: 138 Tmp Lattice Constants: [2.07107868 3.56219815] Tmp Energy: -39.4507507672 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.113197373878209, 3.7959205473134157] Optimization terminated successfully. Current function value: -39.450751 Iterations: 69 Function evaluations: 149 Tmp Lattice Constants: [2.07107866 3.56219812] Tmp Energy: -39.4507507672 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.113197373878209, 3.9684623903731158] Optimization terminated successfully. Current function value: -39.450751 Iterations: 70 Function evaluations: 148 Tmp Lattice Constants: [2.07107865 3.56219814] Tmp Energy: -39.4507507672 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.113197373878209, 4.141004233432817] Optimization terminated successfully. Current function value: -39.450751 Iterations: 74 Function evaluations: 157 Tmp Lattice Constants: [2.07107868 3.56219814] Tmp Energy: -39.4507507672 -------- Lattice Constants: [2.07107866 3.56219812] Energy: -39.4507507672 Lattice Constants: 2.07107866073 3.56219812069 [ { "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" [ "P" "P" ] } "a" { "source-value" 2.071078660727175 "source-unit" "angstrom" } "c" { "source-value" 3.562198120690153 "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" 39.450750767238866 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "P" "P" ] } "a" { "source-value" 2.071078660727175 "source-unit" "angstrom" } "c" { "source-value" 3.562198120690153 "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" } } ]