FHI-aims Setup

class aimstools.preparation.aims_setup.FHIAimsSetup(geometryfile, **kwargs)

Bases: object

A base class to initialise and prepare AIMS calculations.

Parameters:geometry (str) – Path to geometry file.

get_bandpath_as_aims_strings(pbc=[True, True, True])

This function sets up the band path according to Setyawan-Curtarolo conventions.

Returns:list – List of strings containing the k-path sections.

set_tasks(tasks)

setup_control(overwrite=False)

setup_geometry(overwrite=False)

write_submission_file(overwrite=False)

write_symmetry_block()

This function sets up parametric symmetry constraints for the FHI-aims lattice relaxation.

Note

This function is deprecated. Use vibes relaxation or the ASE constraint instead.

Returns:str – Symmetry block to be added in geometry.in.