Element = Lattice = Model = Element: Kr Lattice: hcp Model: LJ_Shifted_Bernardes_1958MedCutoff_Kr__MO_984281096460_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: -0.116495 Iterations: 40 Function evaluations: 83 Tmp Lattice Constants: [3.98460462] Tmp Energy: -0.11649507280086036 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -0.116495 Iterations: 38 Function evaluations: 81 Tmp Lattice Constants: [3.98460462] Tmp Energy: -0.11649507280086029 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -0.116495 Iterations: 38 Function evaluations: 80 Tmp Lattice Constants: [3.98460462] Tmp Energy: -0.11649507280085986 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -0.116495 Iterations: 38 Function evaluations: 80 Tmp Lattice Constants: [3.98460464] Tmp Energy: -0.11649507280086026 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -0.116495 Iterations: 37 Function evaluations: 76 Tmp Lattice Constants: [3.98460463] Tmp Energy: -0.11649507280086015 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.9846046190708915, 5.205465676512332] Optimization terminated successfully. Current function value: -0.116495 Iterations: 69 Function evaluations: 151 Tmp Lattice Constants: [3.9845781 6.50691869] Tmp Energy: -0.11649507300168686 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.9846046190708915, 5.530807281294352] Optimization terminated successfully. Current function value: -0.116495 Iterations: 73 Function evaluations: 158 Tmp Lattice Constants: [3.98457816 6.50691866] Tmp Energy: -0.11649507300168692 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.9846046190708915, 5.856148886076372] Optimization terminated successfully. Current function value: -0.116495 Iterations: 73 Function evaluations: 157 Tmp Lattice Constants: [3.9845781 6.50691865] Tmp Energy: -0.11649507300168666 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.9846046190708915, 6.181490490858393] Optimization terminated successfully. Current function value: -0.116495 Iterations: 68 Function evaluations: 151 Tmp Lattice Constants: [3.98457817 6.5069186 ] Tmp Energy: -0.11649507300168675 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.9846046190708915, 6.506832095640414] Optimization terminated successfully. Current function value: -0.116495 Iterations: 71 Function evaluations: 151 Tmp Lattice Constants: [3.98457812 6.5069186 ] Tmp Energy: -0.11649507300168672 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.9846046190708915, 6.832173700422435] Optimization terminated successfully. Current function value: -0.116495 Iterations: 73 Function evaluations: 156 Tmp Lattice Constants: [3.98457815 6.50691849] Tmp Energy: -0.1164950730016864 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.9846046190708915, 7.157515305204456] Optimization terminated successfully. Current function value: -0.116495 Iterations: 72 Function evaluations: 154 Tmp Lattice Constants: [3.9845781 6.50691872] Tmp Energy: -0.11649507300168736 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.9846046190708915, 7.4828569099864755] Optimization terminated successfully. Current function value: -0.116495 Iterations: 77 Function evaluations: 159 Tmp Lattice Constants: [3.98457815 6.50691867] Tmp Energy: -0.11649507300168688 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.9846046190708915, 7.808198514768496] Optimization terminated successfully. Current function value: -0.116495 Iterations: 72 Function evaluations: 154 Tmp Lattice Constants: [3.98457814 6.50691855] Tmp Energy: -0.11649507300168671 -------- Lattice Constants: [3.9845781 6.50691872] Energy: -0.11649507300168736 Lattice Constants: 3.984578097307657 6.506918719503469 [ { "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" [ "Kr" "Kr" ] } "a" { "source-value" 3.984578097307657 "source-unit" "angstrom" } "c" { "source-value" 6.506918719503469 "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" 0.11649507300168736 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Kr" "Kr" ] } "a" { "source-value" 3.984578097307657 "source-unit" "angstrom" } "c" { "source-value" 6.506918719503469 "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" } } ]