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