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# # Densities of states (DOS) | ||
# In this example, we'll plot the DOS, local DOS, and projected DOS of Silicon. | ||
# DOS computation only supports finite temperature. | ||
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using DFTK | ||
using Unitful | ||
using Plots | ||
using LazyArtifacts | ||
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## Define the geometry and pseudopotential | ||
a = 10.26 # Silicon lattice constant in Bohr | ||
lattice = a / 2 * [[0 1 1.0]; | ||
[1 0 1.0]; | ||
[1 1 0.0]] | ||
Si = ElementPsp(:Si; psp=load_psp(artifact"pd_nc_sr_lda_standard_0.4.1_upf", "Si.upf")) | ||
atoms = [Si, Si] | ||
positions = [ones(3) / 8, -ones(3) / 8] | ||
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## Run SCF | ||
model = model_LDA(lattice, atoms, positions; temperature=5e-3) | ||
basis = PlaneWaveBasis(model; Ecut=15, kgrid=[4, 4, 4], symmetries_respect_rgrid=true) | ||
scfres = self_consistent_field(basis, tol=1e-8) | ||
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## Plot the DOS | ||
plot_dos(scfres) | ||
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## Plot the local DOS along one direction | ||
plot_ldos(scfres; n_points=100, ldos_xyz=[:, 10, 10]) | ||
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## Plot the projected DOS | ||
plot_pdos(scfres; εrange=(-0.3, 0.5)) |
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