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Visualization

We have defined Plots recipes for band structure, projection character and DOS. The visualization can be done by a unitary API provided by Plots.

Band Structure

Band structure for LDA

Since LDA or GGA calculation doesn't distinguish between major and minor spin, the type of band structure is Bands. (You can check the data type using typeof method.) The Bands type can be visualized by

plot!(band, kpoints; critical_points = nothing)

You can set keyword argument critical_points to be an array of all critical points in k points, for example ["Γ", "M", "K", "Γ"]. You can also add other keyword arguments provided by Plots to change the style of the figure.

Band structure for LSDA

For LSDA or GGA+Spin calculation, spins are labeled as major spin or minor spin. The type of band structure is BandsWithSpin and can be visualized by

plot!(bands, kpoints; critical_points = nothing, colorlist = [:black, :gray], stylelist = [:solid, :dash])

The additional keyword arguments colorlist and stylelist define the color and line style of band structure of major and minor spin. The default values are black solid line for major spin and gray dash line for minor spin.

Projected Band Structure

After plotting band structure, you can visualize projection character on these bands.

plot!(projection, kpoints, bands; ion=nothing, orbit=nothing, tolerance=0, max_size=5, magnify=10)

You need provide metadata of projection, kpoints and bands to draw this figure. There are 5 additional keyword arguments:

  • ion: index of ion on which wavefunction is projected, for example ions=1 for first ion
  • orbit: index of orbit on which wavefunction is projected. The format is the same as ion's.
  • tolerance: points with projection character value below tolerance will not be plotted, default 0.
  • max_size: maximum marker size of these points, default 5.
  • magnify: markersize = magnify * projectioncharacter, default 10.

DOS

After generating DOS using generate_dos method, you can use plot function to visualize it.

plot!(dos; shift = 0, max = 1, stretch_ratio = 1)

The shift arguments will shift all dos value. Default shift is 0.

The max argument will set maximum value of showed dos value. Default maximum is 1.

The stretch_ratio argument will set the ratio to stretch in y axis to beautify the graph.