Bulk

autocat.bulk provides tools to automatically generate mono-element bulk structures. These are structures containing only a single chemical species with no vacuum and 3D periodicity.

Multiple of these systems can be generated and written to disk via a single call of generate_bulk_structures.

>>> from autocat.bulk import generate_bulk_structures
>>> bulk_dict = generate_bulk_structures(["Pt", "Fe", "Ru"], write_to_disk=True)
Pt_bulk_fcc structure written to ./Pt_bulk_fcc/input.traj
Fe_bulk_bcc structure written to ./Fe_bulk_bcc/input.traj
Ru_bulk_hcp structure written to ./Ru_bulk_hcp/input.traj
>>> bulk_dict
{'Pt': {'crystal_structure': Atoms(...),
        'traj_file_path': './Pt_bulk_fcc/input.traj'},
 'Fe': {'crystal_structure': Atoms(...),
        'traj_file_path': './Fe_bulk_bcc/input.traj'},
 'Ru': {'crystal_structure': Atoms(...),
        'traj_file_path': './Ru_bulk_hcp/input.traj'}}

In general the following structure of the resulting dict is generated:

{SPECIES: {"crystal_structure": Atoms, "traj_file_path": TRAJFILEPATH}}

If writing to disk structures to disk via write_to_disk=True, then the following directory structure then a similar organization is maintained on the disk:

.
├── Fe_bulk_bcc
│   └── input.traj
├── Pt_bulk_fcc
│   └── input.traj
├── Ru_bulk_hcp
│   └── input.traj

where each input.traj contains the bulk structure.

N.B. by default initial magnetic moments will be set for Fe, Co, and Ni, otherwise no spin will be given