using DFTK
using Plots

a = 3.01794  # bohr
b = 5.22722  # bohr
c = 9.77362  # bohr
lattice = [[-a -a  0]; [-b  b  0]; [0   0 -c]]
Mg = ElementPsp(:Mg, psp=load_psp("hgh/pbe/Mg-q2"))
atoms = [Mg => [[2/3, 1/3, 1/4], [1/3, 2/3, 3/4]]];

kspacing = 0.5      # Minimal spacing of k-points,
#                    in units of wavevectors (inverse Bohrs)
Ecut = 5            # kinetic energy cutoff in Hartree
temperature = 0.01  # Smearing temperature in Hartree

model = model_DFT(lattice, atoms, [:gga_x_pbe, :gga_c_pbe];
                  temperature=temperature,
                  smearing=DFTK.Smearing.FermiDirac())
kgrid = kgrid_size_from_minimal_spacing(lattice, kspacing)
basis = PlaneWaveBasis(model, Ecut, kgrid=kgrid);

scfres = self_consistent_field(basis);

scfres.occupation[1]

scfres.energies

plot_dos(scfres)