JuDFTteam / aiida-fleur

AiiDA plugin of the high-performance density functional theory code FLEUR (www.judft.de) for high-throughput electronic structure calculations.
https://aiida-fleur.readthedocs.io
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Revisit magnetic structure inputs #197

Open janssenhenning opened 2 years ago

janssenhenning commented 2 years ago

The MaX6.1 release features support for defining collinear and non-collinear structures in the inpgen more easily, by defining a magnetic moment for each atom position. This enables roundtripping these kinds of structures from FleurinpData to InpgenCalculation

Questions/Needed Changes: