Element = Lattice = Model = Element: Br Lattice: hcp Model: Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_000 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: -1.158498 Iterations: 39 Function evaluations: 84 Tmp Lattice Constants: [4.68502221] Tmp Energy: -1.1584979756231404 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -1.158498 Iterations: 40 Function evaluations: 85 Tmp Lattice Constants: [4.68502224] Tmp Energy: -1.1584979756231404 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -1.158498 Iterations: 38 Function evaluations: 82 Tmp Lattice Constants: [4.68502223] Tmp Energy: -1.1584979756231404 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -1.158498 Iterations: 38 Function evaluations: 80 Tmp Lattice Constants: [4.68502222] Tmp Energy: -1.1584979756231406 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -1.158498 Iterations: 37 Function evaluations: 80 Tmp Lattice Constants: [4.68502222] Tmp Energy: -1.1584979756231406 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [4.685022218571984, 6.120487396855127] Optimization terminated successfully. Current function value: -1.158498 Iterations: 70 Function evaluations: 150 Tmp Lattice Constants: [4.68502224 7.65060926] Tmp Energy: -1.1584979756231406 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [4.685022218571984, 6.5030178591585726] Optimization terminated successfully. Current function value: -1.158498 Iterations: 71 Function evaluations: 149 Tmp Lattice Constants: [4.68502223 7.65060927] Tmp Energy: -1.1584979756231406 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [4.685022218571984, 6.885548321462018] Optimization terminated successfully. Current function value: -1.158498 Iterations: 71 Function evaluations: 152 Tmp Lattice Constants: [4.68502223 7.65060922] Tmp Energy: -1.1584979756231406 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [4.685022218571984, 7.268078783765463] Optimization terminated successfully. Current function value: -1.158498 Iterations: 67 Function evaluations: 143 Tmp Lattice Constants: [4.68502222 7.65060924] Tmp Energy: -1.1584979756231406 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [4.685022218571984, 7.650609246068909] Optimization terminated successfully. Current function value: -1.158498 Iterations: 63 Function evaluations: 138 Tmp Lattice Constants: [4.68502222 7.65060925] Tmp Energy: -1.1584979756231406 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [4.685022218571984, 8.033139708372355] Optimization terminated successfully. Current function value: -1.158498 Iterations: 70 Function evaluations: 154 Tmp Lattice Constants: [4.68502224 7.65060924] Tmp Energy: -1.1584979756231406 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [4.685022218571984, 8.4156701706758] Optimization terminated successfully. Current function value: -1.158498 Iterations: 69 Function evaluations: 152 Tmp Lattice Constants: [4.68502223 7.65060927] Tmp Energy: -1.1584979756231408 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [4.685022218571984, 8.798200632979244] Optimization terminated successfully. Current function value: -1.158498 Iterations: 72 Function evaluations: 153 Tmp Lattice Constants: [4.68502222 7.65060927] Tmp Energy: -1.1584979756231406 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [4.685022218571984, 9.18073109528269] Optimization terminated successfully. Current function value: -1.158498 Iterations: 71 Function evaluations: 153 Tmp Lattice Constants: [4.68502225 7.65060924] Tmp Energy: -1.1584979756231406 -------- Lattice Constants: [4.68502223 7.65060927] Energy: -1.1584979756231408 Lattice Constants: 4.685022230067165 7.650609272216606 [ { "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" [ "Br" "Br" ] } "a" { "source-value" 4.685022230067165 "source-unit" "angstrom" } "c" { "source-value" 7.650609272216606 "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" 1.1584979756231408 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Br" "Br" ] } "a" { "source-value" 4.685022230067165 "source-unit" "angstrom" } "c" { "source-value" 7.650609272216606 "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" } } ]