diff --git a/parser/parser-gpaw/parser.py b/parser/parser-gpaw/parser.py index a03930efbd0b710e433f6ea323be6d173f29e303..5e9f079c9829a4f2f8953b16f6f2141ee826093d 100644 --- a/parser/parser-gpaw/parser.py +++ b/parser/parser-gpaw/parser.py @@ -73,6 +73,10 @@ def parse(filename): c(r.CartesianForces, 'bohr/hartree')) with o(p, 'section_method'): p.addValue('XC_functional', r.XCFunctional) + if 'FermiWidth' in r: + p.addValue('smearing_kind', 'fermi') + p.addRealVaule('smearing_width', + cu(r.FermiWidth, 'hartree')) with o(p, 'section_eigenvalues_group'): for eps_kn, occ_kn in zip(r.Eigenvalues, r.OccupationNumbers): with o(p, 'section_eigenvalues'):