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Automatic guess of initial magnetic_moments #1086

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niklasschmitz opened this issue Apr 14, 2025 · 0 comments
Open

Automatic guess of initial magnetic_moments #1086

niklasschmitz opened this issue Apr 14, 2025 · 0 comments

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@niklasschmitz
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niklasschmitz commented Apr 14, 2025

Currently, to run calculations with collinear spin, the user has to manually provide initial guesses for magnetic_moments. This is used to 1) determine symmetries, 2) set model.spin_polarization to :collinear or :full, and 3) the guess_density for SCF initialization.

Example: https://docs.dftk.org/stable/examples/collinear_magnetism/

It would be nice, if we could instead directly specify a Model to be :collinear (or full?) and have

  • an automatic guess for magnetic_moments
  • an automatic guess for the initial density

@mfherbst mentioned there is some initial guess magnetic moments in ASE?

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