calculate_deformation_potentials#

atomate2.vasp.jobs.amset.calculate_deformation_potentials(bulk_dir, deformation_dirs, symprec=SETTINGS.SYMPREC, ibands=None)[source]#

Generate the deformation.h5 (containing deformation potentials) using AMSET.

Note, this script just calls amset deform read.

Parameters:

  • bulk_dir (str) – The folder containing the bulk calculation data.

  • deformation_dirs (list of str) – A list of folders for each deformation.

  • symprec (float) – The symmetry precision used to reduce the number of deformations. Set to None if no-symmetry reduction was applied.

  • 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.

Returns:

A dictionary with the keys:

  • ”dir_name”: containing the directory where the deformation.h5 file was generated.

  • ”log”: The output log from amset deform read.

Return type:

dict