using DFTK

qe_input = "Fe_afm.pwi"
atoms    = load_atoms(qe_input)
lattice  = load_lattice(qe_input)
magnetic_moments = load_magnetic_moments(qe_input)

atoms = [ElementPsp(el.symbol, psp=load_psp(el.symbol, functional="pbe")) => position
         for (el, position) in atoms];

model = model_LDA(lattice, atoms, magnetic_moments=magnetic_moments, temperature=0.01)
basis = PlaneWaveBasis(model, 10; kgrid=(2, 2, 2))
ρ0 = guess_density(basis, magnetic_moments)
scfres = self_consistent_field(basis, tol=1e-4, ρ=ρ0, mixing=KerkerMixing());

using WriteVTK
save_scfres("iron_afm.vts", scfres; save_ψ=true);

using JLD2
save_scfres("iron_afm.jld2", scfres);

rm("iron_afm.vts")
rm("iron_afm.jld2")