dft_phonopy_gen_data

dft_phonopy_gen_data#

autoplex.auto.phonons.jobs.dft_phonopy_gen_data(structure, displacements, symprec, phonon_bulk_relax_maker, phonon_static_energy_maker, phonon_displacement_maker, supercell_settings)[source]#

Job to generate DFT reference database using phonopy to be used for fitting ML potentials.

Parameters:

  • structure (Structure) – pymatgen Structure object.

  • phonon_displacement_maker (.BaseVaspMaker or None) – Maker used to compute the forces for a supercell.

  • phonon_bulk_relax_maker (BaseVaspMaker) – Maker used for the bulk relax unit cell calculation.

  • phonon_static_energy_maker (BaseVaspMaker) – Maker used for the static energy unit cell calculation.

  • displacements (list[float]) – list of phonon displacement.

  • symprec (float) – Symmetry precision to use in the reduction of symmetry to find the primitive/conventional cell (use_primitive_standard_structure, use_conventional_standard_structure) and to handle all symmetry-related tasks in phonopy.

  • supercell_settings – settings for supercell generation