vibeqc.write_bxsf

vibeqc.write_bxsf(path, system, energies, *, e_fermi=0.0)[source]

Write a BXSF file (band XSF) for Fermi-surface visualisation in XCrySDen.

energies is a 4D array: a regular Monkhorst–Pack-style mesh sampled in fractional reciprocal coordinates over [0, 1) along each axis, with one rectangular block per band. Values in Hartree; the file is written in eV (the conventional BXSF unit).

Parameters:

  • path (str | Path)

  • system (vibeqc._vibeqc_core.PeriodicSystem)

  • energies (ndarray)

  • e_fermi (float)

Return type:

Path