PAOFLOW.writers.write2bxsf4skeaf#

Functions#

write2bxsf4skeaf(data_controller, bands, nbnd, indices)

Write per-band BXSF files in SKEAF-compatible format.

Module Contents#

PAOFLOW.writers.write2bxsf4skeaf.write2bxsf4skeaf(data_controller, bands, nbnd, indices)[source]#

Write per-band BXSF files in SKEAF-compatible format.

Parameters:

  • data_controller (DataController) – Object providing data_arrays and data_attributes. Required arrays: b_vectors (shape (3, 3)). Required attributes: alat, nk1, nk2, nk3, workpath, outputdir.

  • bands (np.ndarray, shape (nk1, nk2, nk3, nbnd)) – Band eigenvalues on the 3-D k-grid (in eV).

  • nbnd (int) – Number of bands to write; one BXSF file is created per band.

  • indices (Optional[array_like of int]) – 1-D array of included band indices (1-based in output). If None, indices default to zero.

Returns:

Creates nbnd files named Fermi_surf_band_{ib+1}.bxsf inside {workpath}/{outputdir}/.

Return type:

None

Notes

Unlike write2bxsf(), this function writes one BXSF file per band to ensure compatibility with SKEAF (Supercell K-space Extremal Area Finder). Band energies are converted from eV to Rydberg (Ryd_conv = 0.0734986176) and the Fermi energy is set to zero. Reciprocal-lattice vectors are written in units of \(1/a_{\rm lat}\) (without the \(2\pi\) factor required by SKEAF).