This version of the guide walks through the DOS_lobster_IrIn3 example. This allows us to use the DOSCAR generated by LOBSTER.

Prepare files and use PlotDFT

We'll walk through the DOS_lobster_IrIn3 example.

In this case, we need information from only two files:

• DOSCAR.lobster - the DOS distributions
• POSCAR - crystallographic geometry

Copy these files from the examples into a working directory. Open the Julia REPL in your working directory and load PlotDFT.jl

julia> using PlotDFT

Importing data from files

Now we must extract the relevant data from our VASP files. To do this, we use import_DOS_lobster.

dos = import_DOS_lobster()

The relevant information is stored into our dos variable, which is a PlotDFT.DOSinfo struct. You can see information about our system.

DOSinfo: In₃Ir
 Atom type 1: In
 Projected DOS is l-decomposed: (1) s, (2) py, (3) pz, (4) px
 Atom type 2: Ir
 Projected DOS is lm-decomposed: (1) s, (2) dxy, (3) dyz, (4) dz2, (5) dxz, (6) dx2-y2
 Fermi energy: 0, α+β: 0

Note that the Fermi energy and α+β values are not read in this import method.

Plotting the total density of states

We now can use plot_DOS to generate a total DOS distribution and store the plot object in the variable p.

p = plot_DOS(dos)

Plotting the projected density of states

Let's plot the projected density of states corresponding to the Ir 5d bands. Again, we can look at dos to see what type of information is available.

DOSinfo: In₃Ir
 Atom type 1: In
 Projected DOS is l-decomposed: (1) s, (2) py, (3) pz, (4) px
 Atom type 2: Ir
 Projected DOS is lm-decomposed: (1) s, (2) dxy, (3) dyz, (4) dz2, (5) dxz, (6) dx2-y2
 Fermi energy: 0, α+β: 0

The relevant information corresponds to Ir, atom type 2. Our DOSCAR holds lm-decomposed projected DOS information. We can now use plot_pDOS with our total density of states plot.

p1 = plot_pDOS(p, dos, atom=2, pdos="d")

Here, the required arguments are p and dos, corresponding to our total density of states plot and information about our system, respectively. Additionally, we need to specify what atom we use with atom=1 and which pdos to plot with pdos="d".

We can also project a specific d orbital. For example, let's select the Ir 5d_z² orbitals.

p2 = plot_pDOS(p, dos, atom=2, pdos="dz2")

Adjusting the energy at hypothetical electron counts

IrIn₃ is an 18-electron compound. We can see what energy corresponds to an 17-electron valence electron count.

p3 = energy_at_electron_ct(dos, 68, p1, color="gray")
p3.plot.data[end].name = "17 e<sup>-</sup>/f.u."

Here, 68 corresponds to 4 * 17 electrons for the number of formula units in the POSCAR. The second line changes the label of the line.

Adjusting plot formatting

We can adjust plot formatting by reaching into the PlotlyJS package's relayout! function. Below is an example of formatting you might consider.

PlotDFT.relayout!(
    p3,
    yaxis_title_text = "E-<i>E</i><sub>F</sub> (eV)",
    xaxis_showticklabels = false,
    xaxis_ticks = "",
);

The first argument must be the plot object (in this case, p3), while the rest are optional. In this example, a title is added and centered, as well as titles for the axes. In addition, the legend is turned off. See https://plotly.com/julia/reference/layout/ for a list of options!

Saving the figure

PlotlyJS can save figures in the following file formats:

• .pdf
• .html
• .json
• .png
• .svg
• .jpeg
• .webp

PlotDFT.savefig(p3, width=400, height=800, "IrIn3_lobDOS.svg")

Oftentimes, PlotlyJS will not save your figure in the displayed dimensions, so it's recommended to specify the dimensions (in pixels) in the arguments. You can also optionally specify a scale (see documentation). The last argument is a string corresponding to the path, filename, and file format of the plot.