enumerate_magnetic_orderings

atomate2.common.jobs.magnetism.enumerate_magnetic_orderings(structure, default_magmoms=None, strategies=('ferromagnetic', 'antiferromagnetic'), automatic=True, truncate_by_symmetry=True, transformation_kwargs=None)[source]

Enumerate possible collinear magnetic orderings for a given structure.

This method is a wrapper around pymatgen’s MagneticStructureEnumerator. Please see the corresponding documentation in pymatgen for more detailed descriptions.

Parameters:

  • structure (Structure) – Input structure

  • default_magmoms (dict[str, float]) – Optional default mapping of magnetic elements to their initial magnetic moments in μB. Generally these are chosen to be high-spin, since they can relax to a low-spin configuration during a DFT electronic configuration. If None, will use the default values provided in pymatgen/analysis/magnetism/default_magmoms.yaml.

  • strategies (Sequence[Literal["ferromagnetic", "antiferromagnetic", ...]]) – Different ordering strategies to use, choose from: ferromagnetic, antiferromagnetic, antiferromagnetic_by_motif, ferrimagnetic_by_motif and ferrimagnetic_by_species (here, “motif”, means to use a different ordering parameter for symmetry inequivalent sites). Defaults to (“ferromagnetic”, “antiferromagnetic”).

  • automatic (bool) – If True, will automatically choose sensible strategies

  • truncate_by_symmetry (: bool) – If True, will remove very unsymmetrical orderings that are likely physically implausible

  • transformation_kwargs (dict) – Keyword arguments to pass to MagOrderingTransformation, to change automatic cell size limits, etc.

Return type:

Ordered structures, origins (e.g., ”fm”, ”afm”)