pythtb.io.qe.read_bands_qe#
- read_bands_qe(root, prefix)[source]#
Read QE bands file lines, returning the raw (unscaled) k-markers and energies.
- Parameters:
- rootPath or str
Directory containing the QE bands file.
- prefixstr
Prefix used in the QE bands file name: “{prefix}_bands.dat”.
- Returns:
- k_markers(N_k, 3)
Cartesian k-vectors exactly as printed by bands.x, i.e. in units of
2π/alat. Callers may rescale them after the fact if they want k in reciprocal-lattice or Cartesian Å⁻¹ units.- energies_rowslist[list[float]]
energies per k-point
- metadict with possible keys ‘nbnd’, ‘nks’
Notes
Quantum ESPRESSO’s bands.x module writes k-points in units of
2pi/alat, where alat is the lattice parameter specified in the QE input file. This function does not perform any rescaling of the k-points; it is the caller’s responsibility to do so if needed. Thepythtb.W90class provides utilities for rescaling k-points to reciprocal-lattice or Cartesian units.