Element = Lattice = Model = Element: Xe Lattice: hcp Model: LJ_Shifted_Bernardes_1958MedCutoff_Xe__MO_849320763277_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: -0.166520 Iterations: 38 Function evaluations: 83 Tmp Lattice Constants: [4.34485655] Tmp Energy: -0.16651994318805546 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -0.166520 Iterations: 39 Function evaluations: 82 Tmp Lattice Constants: [4.34485655] Tmp Energy: -0.1665199431880554 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -0.166520 Iterations: 38 Function evaluations: 83 Tmp Lattice Constants: [4.34485658] Tmp Energy: -0.16651994318805474 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -0.166520 Iterations: 37 Function evaluations: 79 Tmp Lattice Constants: [4.34485655] Tmp Energy: -0.16651994318805546 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -0.166520 Iterations: 38 Function evaluations: 80 Tmp Lattice Constants: [4.34485655] Tmp Energy: -0.16651994318805513 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [4.3448565484955965, 5.676096826348953] Optimization terminated successfully. Current function value: -0.166520 Iterations: 69 Function evaluations: 152 Tmp Lattice Constants: [4.34482771 7.0952153 ] Tmp Energy: -0.16651994347495053 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [4.3448565484955965, 6.030852877995762] Optimization terminated successfully. Current function value: -0.166520 Iterations: 71 Function evaluations: 156 Tmp Lattice Constants: [4.34482765 7.09521548] Tmp Energy: -0.166519943474951 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [4.3448565484955965, 6.385608929642571] Optimization terminated successfully. Current function value: -0.166520 Iterations: 73 Function evaluations: 155 Tmp Lattice Constants: [4.34482769 7.0952154 ] Tmp Energy: -0.16651994347495114 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [4.3448565484955965, 6.740364981289381] Optimization terminated successfully. Current function value: -0.166520 Iterations: 70 Function evaluations: 151 Tmp Lattice Constants: [4.34482767 7.09521533] Tmp Energy: -0.16651994347495055 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [4.3448565484955965, 7.0951210329361905] Optimization terminated successfully. Current function value: -0.166520 Iterations: 70 Function evaluations: 150 Tmp Lattice Constants: [4.3448277 7.09521543] Tmp Energy: -0.16651994347495055 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [4.3448565484955965, 7.449877084583] Optimization terminated successfully. Current function value: -0.166520 Iterations: 74 Function evaluations: 151 Tmp Lattice Constants: [4.34482768 7.09521534] Tmp Energy: -0.16651994347495055 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [4.3448565484955965, 7.8046331362298105] Optimization terminated successfully. Current function value: -0.166520 Iterations: 72 Function evaluations: 155 Tmp Lattice Constants: [4.34482768 7.09521539] Tmp Energy: -0.166519943474951 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [4.3448565484955965, 8.159389187876618] Optimization terminated successfully. Current function value: -0.166520 Iterations: 78 Function evaluations: 162 Tmp Lattice Constants: [4.34482763 7.09521541] Tmp Energy: -0.1665199434749504 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [4.3448565484955965, 8.514145239523428] Optimization terminated successfully. Current function value: -0.166520 Iterations: 71 Function evaluations: 154 Tmp Lattice Constants: [4.34482767 7.09521534] Tmp Energy: -0.16651994347495055 -------- Lattice Constants: [4.34482769 7.0952154 ] Energy: -0.16651994347495114 Lattice Constants: 4.344827688951657 7.095215396644383 [ { "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" [ "Xe" "Xe" ] } "a" { "source-value" 4.344827688951657 "source-unit" "angstrom" } "c" { "source-value" 7.095215396644383 "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" 0.16651994347495114 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Xe" "Xe" ] } "a" { "source-value" 4.344827688951657 "source-unit" "angstrom" } "c" { "source-value" 7.095215396644383 "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" } } ]