Parsing FHI-aims Output¶

class aimstools.postprocessing.output_reader.FHIAimsControlReader(controlfile)[source]¶

Bases: dict

Parses information from control.in file.

Parameters:	str – Path to control.in or directory with control.in file.

class aimstools.postprocessing.output_reader.FHIAimsOutputReader(output)[source]¶

Bases: dict

Parses information from output file.

Parameters:

output (pathlib object) – Directory of outputfile or outputfile.

Variables:

structure (structure) – Structure.
is_converged (bool) – If calculation finished with ‘Have a nice day.’
control (dict) – Dictionary of parameters from control.in.
aims_version (str) – FHI-aims version.
commit_number (str) – Commit number (git tag).
spin_N (float) – Number of electrons with spin up - number of electrons with spin down.
spin_S (float) – Total spin.
total_energy (float) – Total energy uncorrected.
band_extrema (namedtuple) – (vbm_scalar, cbm_scalar, vbm_soc, cbm_soc.
fermi_level (namedtuple) – (scalar, soc, scalar spin up, scalar spin down).
work_function (namedtuple) – (upper_vacuum_level, lower_vacuum_level, upper_work_function, lower_work_function).
nkpoints (int) – Number of k-points.
nscf_steps (int) – Number of SCF steps.