Element = Lattice = Model = Element: Ca Lattice: hcp Model: EAM_IMD_BrommerGaehlerMihalkovic_2007_CaCd__MO_145183423516_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: 4.137944 Iterations: 36 Function evaluations: 74 Tmp Lattice Constants: [2.62906686] Tmp Energy: 4.137943669844916 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: 4.137944 Iterations: 35 Function evaluations: 74 Tmp Lattice Constants: [2.62906686] Tmp Energy: 4.137943669844916 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: 4.137944 Iterations: 32 Function evaluations: 67 Tmp Lattice Constants: [2.62906686] Tmp Energy: 4.137943669844912 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -1.403373 Iterations: 38 Function evaluations: 81 Tmp Lattice Constants: [4.02793402] Tmp Energy: -1.4033733829750865 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -1.403373 Iterations: 36 Function evaluations: 78 Tmp Lattice Constants: [4.027934] Tmp Energy: -1.403373382975087 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [4.027934001758696, 5.262070945021614] Optimization terminated successfully. Current function value: -1.418409 Iterations: 74 Function evaluations: 159 Tmp Lattice Constants: [3.9698668 6.86743277] Tmp Energy: -1.418409414927716 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [4.027934001758696, 5.590950379085465] Optimization terminated successfully. Current function value: -1.418409 Iterations: 80 Function evaluations: 165 Tmp Lattice Constants: [3.9698668 6.86743276] Tmp Energy: -1.4184094149277162 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [4.027934001758696, 5.919829813149316] Optimization terminated successfully. Current function value: -1.418409 Iterations: 72 Function evaluations: 155 Tmp Lattice Constants: [3.96986683 6.86743273] Tmp Energy: -1.4184094149277153 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [4.027934001758696, 6.248709247213166] Optimization terminated successfully. Current function value: -1.418409 Iterations: 70 Function evaluations: 148 Tmp Lattice Constants: [3.96986681 6.86743277] Tmp Energy: -1.4184094149277158 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [4.027934001758696, 6.5775886812770175] Optimization terminated successfully. Current function value: -1.418409 Iterations: 65 Function evaluations: 146 Tmp Lattice Constants: [3.9698668 6.86743272] Tmp Energy: -1.4184094149277167 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [4.027934001758696, 6.906468115340869] Optimization terminated successfully. Current function value: -1.418409 Iterations: 80 Function evaluations: 164 Tmp Lattice Constants: [3.9698668 6.86743278] Tmp Energy: -1.4184094149277158 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [4.027934001758696, 7.23534754940472] Optimization terminated successfully. Current function value: -1.418409 Iterations: 69 Function evaluations: 148 Tmp Lattice Constants: [3.96986681 6.8674327 ] Tmp Energy: -1.4184094149277153 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [4.027934001758696, 7.564226983468569] Optimization terminated successfully. Current function value: -1.418409 Iterations: 74 Function evaluations: 157 Tmp Lattice Constants: [3.96986681 6.8674328 ] Tmp Energy: -1.4184094149277153 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [4.027934001758696, 7.893106417532421] Optimization terminated successfully. Current function value: -1.418409 Iterations: 77 Function evaluations: 160 Tmp Lattice Constants: [3.9698668 6.8674327] Tmp Energy: -1.4184094149277153 -------- Lattice Constants: [3.9698668 6.86743272] Energy: -1.4184094149277167 Lattice Constants: 3.969866800251755 6.867432720484928 [ { "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" [ "Ca" "Ca" ] } "a" { "source-value" 3.969866800251755 "source-unit" "angstrom" } "c" { "source-value" 6.867432720484928 "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" 1.4184094149277167 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ca" "Ca" ] } "a" { "source-value" 3.969866800251755 "source-unit" "angstrom" } "c" { "source-value" 6.867432720484928 "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" } } ]