Setting initial magnetic moments (eg. for Fe?)

[rwest]

When doing metals like Fe, we need to set the magnetic moments.

Do we want to do something like slab.set_initial_magnetic_moments([2.2] * len(slab)) https://wiki.fysik.dtu.dk/ase/ase/atoms.html#ase.Atoms.set_initial_magnetic_moments somewhere around here? https://github.com/zadorlab/pynta/blob/a833ab59bc9d057349185c51a2b93943a31dbe91/pynta/main.py#L184

Obviously the value should be passed in from an input file somewhere.

But are we even close?

[sakim8048]

Hi Richard, thanks for the suggestion. I am looking into this and will update and merge the changes after PR.