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: