reduce_supercell_size_job

reduce_supercell_size_job#

autoplex.data.phonons.jobs.reduce_supercell_size_job(structure, min_length=18, max_length=22, fallback_min_length=12, min_atoms=100, max_atoms=500, step_size=1)[source]#

Reduce phonopy supercell size.

Parameters:

  • structure (Structure) – pymatgen Structure object.

  • min_length (float) – min length of the supercell that will be built.

  • max_length (float) – max length of the supercell that will be built.

  • max_atoms (int) – maximally allowed number of atoms in the supercell.

  • min_atoms (int) – minimum number of atoms in the supercell that shall be reached.

  • fallback_min_length (float) – fallback option for minimum length for exceptional cases.

  • step_size (float) – step_size which is used to increase the supercell. If allow_orthorhombic and force_90_degrees are both set to True, the chosen step_size will be automatically multiplied by 5 to prevent a too long search for the possible supercell.

Return type:

reduced_supercell_size call.