Element = Lattice = Model = Element: Xe Lattice: hcp Model: Pair_Lennard_Jones_Shifted_Bernardes_LowCutoff_Xe__MO_648694198005_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: -0.142551 Iterations: 38 Function evaluations: 81 Tmp Lattice Constants: [4.42675363] Tmp Energy: -0.142550765277 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -0.142551 Iterations: 41 Function evaluations: 88 Tmp Lattice Constants: [4.42675365] Tmp Energy: -0.142550765277 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -0.142551 Iterations: 38 Function evaluations: 83 Tmp Lattice Constants: [4.42675362] Tmp Energy: -0.142550765277 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -0.142551 Iterations: 37 Function evaluations: 79 Tmp Lattice Constants: [4.42675363] Tmp Energy: -0.142550765277 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -0.142551 Iterations: 38 Function evaluations: 79 Tmp Lattice Constants: [4.42675363] Tmp Energy: -0.142550765277 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [4.426753628253941, 5.783086723325998] Optimization terminated successfully. Current function value: -0.144904 Iterations: 78 Function evaluations: 161 Tmp Lattice Constants: [4.33873163 7.46159879] Tmp Energy: -0.144904184261 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [4.426753628253941, 6.144529643533873] Optimization terminated successfully. Current function value: -0.144904 Iterations: 79 Function evaluations: 162 Tmp Lattice Constants: [4.33873163 7.46159876] Tmp Energy: -0.144904184261 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [4.426753628253941, 6.505972563741748] Optimization terminated successfully. Current function value: -0.144904 Iterations: 75 Function evaluations: 158 Tmp Lattice Constants: [4.33873163 7.46159881] Tmp Energy: -0.144904184261 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [4.426753628253941, 6.867415483949622] Optimization terminated successfully. Current function value: -0.144904 Iterations: 72 Function evaluations: 154 Tmp Lattice Constants: [4.33873163 7.46159874] Tmp Energy: -0.144904184261 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [4.426753628253941, 7.2288584041574975] Optimization terminated successfully. Current function value: -0.144904 Iterations: 73 Function evaluations: 152 Tmp Lattice Constants: [4.33873164 7.46159879] Tmp Energy: -0.144904184261 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [4.426753628253941, 7.590301324365373] Optimization terminated successfully. Current function value: -0.144904 Iterations: 66 Function evaluations: 146 Tmp Lattice Constants: [4.33873163 7.46159866] Tmp Energy: -0.144904184261 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [4.426753628253941, 7.951744244573248] Optimization terminated successfully. Current function value: -0.144904 Iterations: 76 Function evaluations: 162 Tmp Lattice Constants: [4.3387316 7.46159878] Tmp Energy: -0.144904184261 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [4.426753628253941, 8.313187164781121] Optimization terminated successfully. Current function value: -0.144904 Iterations: 76 Function evaluations: 159 Tmp Lattice Constants: [4.33873162 7.46159876] Tmp Energy: -0.144904184261 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [4.426753628253941, 8.674630084988996] Optimization terminated successfully. Current function value: -0.144904 Iterations: 68 Function evaluations: 149 Tmp Lattice Constants: [4.33873162 7.46159875] Tmp Energy: -0.144904184261 -------- Lattice Constants: [4.33873163 7.46159874] Energy: -0.144904184261 Lattice Constants: 4.33873163348 7.4615987383 [ { "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" 4.338731633483635 "source-unit" "angstrom" } "c" { "source-value" 7.461598738302467 "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" 0.14490418426079013 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Xe" "Xe" ] } "a" { "source-value" 4.338731633483635 "source-unit" "angstrom" } "c" { "source-value" 7.461598738302467 "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" } } ]