Element = Lattice = Model = Element: Pb Lattice: hcp Model: Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Pb__MO_958424213898_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: -2.017165 Iterations: 37 Function evaluations: 77 Tmp Lattice Constants: [3.49238526] Tmp Energy: -2.0171648880101274 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -2.017165 Iterations: 38 Function evaluations: 83 Tmp Lattice Constants: [3.4923852] Tmp Energy: -2.017164888010127 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -2.017165 Iterations: 37 Function evaluations: 83 Tmp Lattice Constants: [3.4923853] Tmp Energy: -2.0171648880101243 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -2.017165 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [3.49238527] Tmp Energy: -2.0171648880101256 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -2.017165 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [3.49238529] Tmp Energy: -2.0171648880101296 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.4923852855339663, 4.562433031873254] Optimization terminated successfully. Current function value: -2.017166 Iterations: 72 Function evaluations: 150 Tmp Lattice Constants: [3.49306539 5.70081842] Tmp Energy: -2.01716646970313 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.4923852855339663, 4.847585096365332] Optimization terminated successfully. Current function value: -2.017166 Iterations: 69 Function evaluations: 150 Tmp Lattice Constants: [3.4930654 5.70081849] Tmp Energy: -2.017166469703128 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.4923852855339663, 5.132737160857411] Optimization terminated successfully. Current function value: -2.017166 Iterations: 66 Function evaluations: 141 Tmp Lattice Constants: [3.4930654 5.70081843] Tmp Energy: -2.0171664697031293 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.4923852855339663, 5.417889225349489] Optimization terminated successfully. Current function value: -2.017166 Iterations: 69 Function evaluations: 151 Tmp Lattice Constants: [3.49306541 5.7008185 ] Tmp Energy: -2.017166469703129 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.4923852855339663, 5.703041289841567] Optimization terminated successfully. Current function value: -2.017166 Iterations: 68 Function evaluations: 144 Tmp Lattice Constants: [3.49306542 5.70081849] Tmp Energy: -2.017166469703132 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.4923852855339663, 5.988193354333646] Optimization terminated successfully. Current function value: -2.017166 Iterations: 70 Function evaluations: 145 Tmp Lattice Constants: [3.49306542 5.70081843] Tmp Energy: -2.0171664697031306 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.4923852855339663, 6.273345418825724] Optimization terminated successfully. Current function value: -2.017166 Iterations: 78 Function evaluations: 165 Tmp Lattice Constants: [3.4930654 5.70081853] Tmp Energy: -2.0171664697031293 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.4923852855339663, 6.558497483317802] Optimization terminated successfully. Current function value: -2.017166 Iterations: 72 Function evaluations: 155 Tmp Lattice Constants: [3.4930654 5.70081851] Tmp Energy: -2.0171664697031293 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.4923852855339663, 6.843649547809881] Optimization terminated successfully. Current function value: -2.017166 Iterations: 71 Function evaluations: 156 Tmp Lattice Constants: [3.4930654 5.70081845] Tmp Energy: -2.0171664697031297 -------- Lattice Constants: [3.49306542 5.70081849] Energy: -2.017166469703132 Lattice Constants: 3.493065421963725 5.700818494792172 [ { "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" [ "Pb" "Pb" ] } "a" { "source-value" 3.493065421963725 "source-unit" "angstrom" } "c" { "source-value" 5.700818494792172 "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" 2.017166469703132 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Pb" "Pb" ] } "a" { "source-value" 3.493065421963725 "source-unit" "angstrom" } "c" { "source-value" 5.700818494792172 "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" } } ]