XML files

read_pw_xml(filename)

Read atomic structure and band structure from QE's XML output.

Return

• lattice: 3 * 3, Å, each column is a lattice vector
• atom_positions: length-n_atoms vector, each element is a fractional position
• atom_labels: length-n_atoms vector, each element is the label of the corresponding atom
• recip_lattice: 3 * 3, Å⁻¹, each column is a reciprocal lattice vector
• kpoints: length-n_kpts vector, each element is a fractional kpoint
• fermi_energy: eV
• alat: the alat of QE in Å
• eigenvalues: length-n_kpts vector, each element is a length-n_bands vector of eigenvalue in eV. For spin-polarized but without SOC calculations, return two arries of eigenvalues_up and eigenvalues_dn for the two spin channels.