RelaxBandStructureMaker¶

class atomate2.cp2k.flows.core.RelaxBandStructureMaker(name='relax and band structure', relax_maker=<factory>, band_structure_maker=<factory>)[source]¶

Bases: Maker

Make to create a flow with a relaxation and then band structure calculations.

By default, this workflow generates relaxations using the DoubleRelaxMaker.

Parameters:

name (str) – Name of the flows produced by this maker.
relax_maker (.BaseCp2kMaker) – The maker to use for the static calculation.
band_structure_maker (.BaseCp2kMaker) – The maker to use for the line and uniform band structure calculations.

make(structure, prev_dir=None)[source]¶

Run a relaxation, then calculate the uniform and line mode band structures.

Parameters:

structure (.Structure) – A pymatgen structure object.
prev_dir (str or Path or None) – A previous CP2K calculation directory to copy output files from.

Returns:

A relax and band structure flow.

Return type:

Flow