RelaxBandStructureMaker#

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

Bases: Maker

Maker 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 (.BaseVaspMaker) – The maker to use for the static calculation.

  • band_structure_maker (.BaseVaspMaker) – The maker to use for the line and uniform band structure calculations.

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

Run a relaxation and 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 VASP calculation directory to copy output files from.

Returns:

A relax and band structure flow.

Return type:

Flow