aim2dat.io.fhi_aims¶

Module of functions to read output-files of FHI-aims.

Module Contents¶

Functions¶

aim2dat.io.fhi_aims.read_atom_proj_density_of_states(folder_path, soc=False, load_raw=False)[source]¶

Read the atom projected density of states from FHI-aims.

Parameters:¶

• folder_path (str) – Path to the folder of the pdos files or list of pdos files or path to a pdos file.

• soc (bool (optional)) – Whether spin-orbit coupling is activated. The default value is False.

• load_raw (bool (optional)) – Load files with appendix ‘raw’. The default value is False.

Returns:¶

pdos (dict) – Dictionary containing the projected density of states for each atom.

aim2dat.io.fhi_aims.read_band_structure(folder_path, soc=False)[source]¶

Read band structure files from FHI-aims. Spin-polarized calculations are not yet supported.

Parameters:¶

• folder_path (str) – Path to the folder of the band structure files.

• soc (bool (optional)) – Whether spin-orbit coupling is activated. The default value is False.

Returns:¶

band_structure (dict) – Dictionary containing the k-path and th eigenvalues as well as the occupations.

aim2dat.io.fhi_aims.read_total_density_of_states(file_name)[source]¶

Read the total density of states from FHI-aims.

Parameters:¶

file_name (str) – Path of the output-file of FHI-aims containing the total density of states.

Returns:¶

pdos (dict) – Dictionary containing the projected density of states for each atom.