reduce_supercell_size#
- autoplex.data.phonons.utils.reduce_supercell_size(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) – The pymatgen Structure object.
min_length (float) – Minimum length of the supercell that will be built.
max_length (float) – Maximum 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) – The 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.
- Returns:
The supercell matrix as a list object.
- Return type:
list