BSPlotterProjected.get_elt_projecte_plots() method broken

pymatgen
1

I have calculated the band structure for the 2D material MoSe2. I can plot the band structure without problem using the BSDosPlotter, but when I tried to use the BSPlotterProjected, a broken plot with only one of the elements (Se) is returned. I have attached the code to generate the plot below as well as the graphics (in PDF form) that are produced. Am I doing something incorrectly or is the code broken?

Python 3.11.5 | packaged by conda-forge | (main, Aug 27 2023, 03:34:09) [GCC 12.3.0]

Type ‘copyright’, ‘credits’ or ‘license’ for more information

IPython 8.15.0 – An enhanced Interactive Python. Type ‘?’ for help.

In [1]: bsrun = Vasprun(“vasprun.xml”,parse_projected_eigen=True)

In [2]: bs = bsrun.get_band_structure(line_mode=True)

In [3]: from pymatgen.electronic_structure.plotter import BSPlotterProjected

In [4]: plotter = BSPlotterProjected(bs)

In [5]: plot = plotter.get_elt_projected_plots()

Installed qt5 event loop hook.

In [6]: figure = plot.get_figure()

brokenplot.pdf (1.6 MB)

2

Hi,

Thanks for reporting this. Do you mind sharing the vasprun.xml?
Also, is your pymatgen recent?

3

Certainly, here is the vasprun.xml file. This was created running Vasp 6.4.2 and pymatgen 2023.10.11. The uncompressed version of the vasprun.xml file is quite large so here is a bzip2 compressed version. This gives the same result for the plot.
vasprun.xml.bz2 (1.7 MB)
`

4

Hi.

I’m a little late here.
I confirm that function is broken. To make it work you need to replace:
plt.subplot(220 + count)
with
ax = plt.subplot(220 + count)

It is not a polished function over all: it will produce always 4 plots indipendently of the number of elements, for example.

I suggest you to have a look at the other two functions:
plotter.get_elt_projected_plots_color()
and
plotter.get_projected_plots_dots({"Mo":['s','p','d'],"Te":['s','p','d']})

I’ll submit an issue into pymatgen, or you can do it if you like.
In case, please, cite this discussion.

Hope this helps

5

FYI, this bug has been fixed in pmg.