silicon.jl

# Very basic setup, useful for testing
using DFTK
using Plots

a = 10.26  # Silicon lattice constant in Bohr
lattice = a / 2 * [[0 1 1.];
                   [1 0 1.];
                   [1 1 0.]]
Si = ElementPsp(:Si, psp=load_psp("hgh/lda/Si-q4"))
atoms = [Si => [ones(3)/8, -ones(3)/8]]

model = model_LDA(lattice, atoms)
kgrid = [4, 4, 4]  # k-point grid (Regular Monkhorst-Pack grid)
Ecut = 15           # kinetic energy cutoff in Hartree
basis = PlaneWaveBasis(model, Ecut; kgrid=kgrid)

scfres = self_consistent_field(basis, tol=1e-8)