Generate DOS

DOS

Using metadata of bands and k-points, you can generate DOS with generate_dos method. For bands returned by LDA or GGA calculation, the returned value is one DOS. For bands returned by LSDA or GGA+Spin calculation, there are two returned DOS to distinguish between major spin and minor spin.

dos = generate_dos(bands, kpoints; smear=gaussian, energy_number=10000)
dos_up, dos_down = generate_dos(bands, kpoints; smear=gaussian, energy_number=10000)

The keyword argument smear defines the smearing function to use in generating DOS. The default smearing function is Gaussian function.

The keywork argument energy_number defines the number of points of energy value. The default number is 10000.

Projected DOS

You can generate projected DOS using metadata of projection character, bands and k-points using generate_dos method.

pdos = generate_dos(bands, kpoints, projection; smear=gaussian, energy_number=10000, ions=nothing, orbits=nothing)
pdos_up, pdos_down = generate_dos(bands, kpoints, projection; smear=gaussian, energy_number=10000, ions=nothing, orbits=nothing)

The additional keyword argument ions defines the index of ions on which the DOS are projected. For example, you can use ions=1 for single ion, ions=1:3 or ions=[1,2,3] for multi ions. If a nothing is provided, the generate_dos method will consider all ions.

The keyword argument orbits defines the index of orbits on which the DOS are projected. The format is the same as ions's.

Smearing Function

There are two smearing function available now.

• Gaussian distribution
• Cauchy-Lorentz distribution

See API part for more details.

For example, if you want a Gaussian distribution with standard deviation being 0.01 to generate a DOS. You can write the code as

smear(x, x₀) = gaussian(x, x₀; σ=0.01)
dos = generate_dos(bands, kpoints; smear=smear)

And you can define a new smearing function to generate DOS. For example

function my_smear(x, x₀)
    return (abs(x - x₀) + 0.01)^(-1)
end
dos = generate_dos(bands, kpoints; smear=my_smear)