DeformationPotentialMaker#

class atomate2.vasp.flows.amset.DeformationPotentialMaker(name='deformation potential', symprec=0.1, static_deformation_maker=<factory>)[source]#

Bases: Maker

Maker to generate acoustic deformation potentials for amset.

Note

It is heavily recommended to symmetrize the structure before passing it to this flow. Otherwise, the deformation potentials may not be aligned correctly.

Parameters:

  • name (str) – Name of the flows produced by this maker.

  • symprec (float) – Symmetry precision to use in the reduction of symmetry.

  • elastic_relax_maker (.BaseVaspMaker) – Maker used to generate elastic relaxations.

  • static_deformation_maker (BaseVaspMaker) –

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

Make flow to calculate acoustic deformation potentials.

Parameters:

  • structure (.Structure) – A pymatgen structure.

  • prev_dir (str or Path or None) – A previous vasp calculation directory to use for copying outputs.

  • ibands (tuple of list of int) – Which bands to include in the deformation.h5 file. Given as a tuple of one or two lists (one for each spin channel). The bands indices are zero indexed.

Return type:

Flow