MagneticOrderingsMaker¶
- class atomate2.common.flows.magnetism.MagneticOrderingsMaker(name='magnetic_orderings', static_maker=<factory>, relax_maker=<factory>, default_magmoms=None, strategies=('ferromagnetic', 'antiferromagnetic'), automatic=True, truncate_by_symmetry=True, transformation_kwargs=None)[source]¶
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Maker to calculate possible collinear magnetic orderings for a material.
Given an input structure, possible magnetic orderings will be enumerated and ranked based on symmetry up to a maximum number of orderings. Each ordering will be optionally relaxed and a higher quality static calculation performed to obtain a total energy. The lowest energy ordering is the predicted ground-state collinear ordering.
This Maker can be trivially implemented for your DFT code of choice by utilizing the appropriate static/relax makers. However, for postprocessing to work correctly, one must ensure that the calculation outputs can be processed into a MagneticOrderingsDocument. As the TaskDoc class is currently defined only for VASP, one should ensure that the task document returned during their DFT runs contains the necessary parameters (e.g., TaskDoc.input.magnetic_moments). This warning will be removed once a universal TaskDoc is implemented (Issue #741).
This workflow was benchmarked with VASP for a wide range of test materials and originally implemented in atomate (v1) for VASP as the MagneticOrderingsWF. Please refer to the following paper for more information and cite appropriately:
Horton, M.K., Montoya, J.H., Liu, M. et al. High-throughput prediction of the ground-state collinear magnetic order of inorganic materials using Density Functional Theory. npj Computational Materials 5, 64 (2019). https://doi.org/10.1038/s41524-019-0199-7
Note
Good performance of this workflow is ultimately dependent on an appropriate choice of Hubbard U, Hund J values and/or the functional. The defaults will work well for many transition metal oxides.
- Parameters:
name (str) – Name of the flows produced by this Maker.
static_maker (Maker) – Maker used to perform static calculations for total energy. VASP is selected as the default DFT code (atomate2.vasp.jobs.StaticMaker).
relax_maker (Maker | None) – Maker used to perform relaxations of the enumerated structures. VASP is selected as the default DFT code (atomate2.vasp.jobs.RelaxMaker). If this field is None, relaxations will be skipped (i.e., only static calculations are performed).
default_magmoms (dict | None) – 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 (tuple[str]) – Different ordering strategies to use. Choose from ferromagnetic, antiferromagnetic, antiferromagnetic_by_motif, ferrimagnetic_by_motif, ferrimagnetic_by_species, or nonmagnetic. Here, “motif”, means to use a different ordering parameter for symmetry inequivalent sites.
automatic (bool) – If True, will automatically choose sensible strategies. Defaults to True.
truncate_by_symmetry (bool) – If True, will remove very unsymmetrical orderings that are likely physically implausible. Defaults to True.
transformation_kwargs (dict | None) – Keyword arguments provided to MagOrderingTransformation in pymatgen. Defaults to None.