pythtb.W90.bands_qe#

W90.bands_qe(return_k_cart=False, return_meta=False, return_kdist=False)[source]#

Read band structure from Quantum ESPRESSO output files.

Reads in band structure as computed by Quantum ESPRESSO. The code assumes that the following file was generated by Quantum ESPRESSO, typically using the bands.x utility:

  • *prefix*_bands.dat

Added in version 2.0.0.

Parameters:
return_k_cartbool, optional

If True, also return k-points in Cartesian coordinates.

return_metabool, optional

If True, return header metadata (nbnd, nks) when available.

return_kdistbool, optional

If True, also return cumulative k-path distances (1/Å).

Returns:
k_fracarray

k-points in reduced coordinates used in the band structure.

energiesarray

Energies computed by Quantum ESPRESSO in eV. Format is energies[kpt,band].

k_distarray, optional

Cumulative distances along the path (1/Angstrom). Returned when return_kdist=True. Useful for plotting band structures.

k_cartarray, optional

k-points in Cartesian coordinates (1/Angstrom). Returned when return_k_cart=True.

metadict, optional

Metadata dictionary containing nbnd and nks when available. Returned when return_meta=True.

Notes

  • The purpose of this function is to read band structures computed by Quantum ESPRESSO for comparison with PythTB calculations based on Wannier90 tight-binding models.

  • The band structure from Quantum ESPRESSO can be compared with that from Wannier90 using the bands_w90() method.

  • Ensure that the k-point paths used in Quantum ESPRESSO and Wannier90 are consistent for meaningful comparisons.

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