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Revisit magnetic structure inputs #197

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janssenhenning opened this issue Sep 22, 2022 · 0 comments
Open

Revisit magnetic structure inputs #197

janssenhenning opened this issue Sep 22, 2022 · 0 comments
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discussion enhancement topic/Inpgenplugin

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@janssenhenning
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janssenhenning commented Sep 22, 2022 •
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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:

  • How to store the magnetic moments associated with a structure? This is also an open question in aiida-core (see e.g. Support for magnetic structure aiidateam/aiida-core#4866)
    • Suggestion: subclass of StructureData with added magnetic moments/directions
    • What are nice ways of defining a magnetic structure from scratch? How should the interface look?
  • masci_tools.io.fleur_inpgen needs to support the new format of defining magnetic moments
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