Element = Lattice = Model = Element: Kr Lattice: hcp Model: Pair_Lennard_Jones_Shifted_Bernardes_HighCutoff_Kr__MO_923895531627_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: -0.110636 Iterations: 39 Function evaluations: 84 Tmp Lattice Constants: [4.04188087] Tmp Energy: -0.110635872567 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -0.110636 Iterations: 39 Function evaluations: 86 Tmp Lattice Constants: [4.04188088] Tmp Energy: -0.110635872567 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -0.110636 Iterations: 38 Function evaluations: 81 Tmp Lattice Constants: [4.04188082] Tmp Energy: -0.110635872567 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -0.110636 Iterations: 38 Function evaluations: 83 Tmp Lattice Constants: [4.04188082] Tmp Energy: -0.110635872567 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -0.110636 Iterations: 36 Function evaluations: 78 Tmp Lattice Constants: [4.04188081] Tmp Energy: -0.110635872567 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [4.041880816221237, 5.280290987139211] Optimization terminated successfully. Current function value: -0.112385 Iterations: 77 Function evaluations: 161 Tmp Lattice Constants: [3.96137209 6.81318239] Tmp Energy: -0.112384835758 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [4.041880816221237, 5.610309173835412] Optimization terminated successfully. Current function value: -0.112385 Iterations: 79 Function evaluations: 165 Tmp Lattice Constants: [3.96137208 6.8131825 ] Tmp Energy: -0.112384835758 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [4.041880816221237, 5.9403273605316125] Optimization terminated successfully. Current function value: -0.112385 Iterations: 78 Function evaluations: 162 Tmp Lattice Constants: [3.96137209 6.8131824 ] Tmp Energy: -0.112384835758 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [4.041880816221237, 6.270345547227813] Optimization terminated successfully. Current function value: -0.112385 Iterations: 71 Function evaluations: 149 Tmp Lattice Constants: [3.96137204 6.81318248] Tmp Energy: -0.112384835758 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [4.041880816221237, 6.600363733924014] Optimization terminated successfully. Current function value: -0.112385 Iterations: 72 Function evaluations: 152 Tmp Lattice Constants: [3.96137208 6.81318239] Tmp Energy: -0.112384835758 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [4.041880816221237, 6.930381920620214] Optimization terminated successfully. Current function value: -0.112385 Iterations: 64 Function evaluations: 142 Tmp Lattice Constants: [3.96137205 6.81318246] Tmp Energy: -0.112384835758 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [4.041880816221237, 7.260400107316416] Optimization terminated successfully. Current function value: -0.112385 Iterations: 73 Function evaluations: 156 Tmp Lattice Constants: [3.96137205 6.81318237] Tmp Energy: -0.112384835758 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [4.041880816221237, 7.590418294012615] Optimization terminated successfully. Current function value: -0.112385 Iterations: 73 Function evaluations: 152 Tmp Lattice Constants: [3.96137207 6.81318231] Tmp Energy: -0.112384835758 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [4.041880816221237, 7.920436480708816] Optimization terminated successfully. Current function value: -0.112385 Iterations: 70 Function evaluations: 151 Tmp Lattice Constants: [3.96137207 6.81318238] Tmp Energy: -0.112384835758 -------- Lattice Constants: [3.96137207 6.81318238] Energy: -0.112384835758 Lattice Constants: 3.96137206931 6.81318237733 [ { "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" 3.9613720693122447 "source-unit" "angstrom" } "c" { "source-value" 6.813182377332044 "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" 0.11238483575803881 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Kr" "Kr" ] } "a" { "source-value" 3.9613720693122447 "source-unit" "angstrom" } "c" { "source-value" 6.813182377332044 "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" } } ]