triqs_dftkit.vasp.converter.Converter.convert_dft_input

Converter.convert_dft_input(use_ibz=None, vasp_h5=None, ibz_tol=0.001)[source]

Reads the input files, and stores the data in the HDFfile.

If KPOINTS_OPT projector data is detected in vaspout.h5, the bands input is converted automatically by calling convert_bands_input().

Parameters:

use_ibzbool or None, optional: Run on the irreducible Brillouin zone (IBZ) with symmetrization instead of unfolding to the full k-grid. Requires the VASP symmetry data in vasp_h5. If None (default) the IBZ path is enabled automatically whenever symmetry was used (n_k_ibz < n_k) and the symmetry data is available, all correlated shells are supported (l <= 2, symmetry-closed orbital set, orthonormal TRANSFORM, all equivalent atoms projected), there is no spin-orbit coupling, and the symmetrized IBZ sums reproduce the full grid (see ibz_tol); otherwise the converter falls back to the full grid with a note. True raises instead of falling back. In text-based mode (no vaspout.h5) a note is printed suggesting the h5 interface.
vasp_h5string, optional: Path to vaspout.h5 holding the k-point symmetry data. By default it is looked up next to the basename, as for the KPOINTS_OPT data.
ibz_tolfloat, optional: Largest accepted deviation of the symmetrized IBZ occupation (and local levels, in eV) of the correlated shells from the full-grid ones. Default 1e-3.