To preface this, I have looked on stack overflow but this topic hasn't been addressed as far as I could find.
I am trying to use the Pymatgen vasp modules to plot the element_spd projected dos of Ga2O3, but I can't figure out how to plot the Spd-projected dos for both elements with labels for each element and orbital. Here is my code:
#!/usr/bin/env python3
from pymatgen.io.vasp import Vasprun
from pymatgen.electronic_structure.plotter import DosPlotter
# import data and parse complete density of states from vasprun.xml
data = Vasprun('vasprun.xml')
cdos = data.complete_dos
# parse element-spd dos for each element
ga_spd_dos = cdos.get_element_spd_dos('Ga')
o_spd_dos = cdos.get_element_spd_dos('O')
# create plot, add dos and show plot
plotter = DosPlotter()
plotter.add_dos_dict(ga_spd_dos)
plotter.add_dos_dict(o_spd_dos)
plotter.show()
I get a plot, but the legend only shows spd (those letters, not the proper parsed dos), when what I want is the Ga-s Ga-p Ga-d O-s O-p states all parsed and plotted. I have made sure to include LORBIT = 11 so these orbitals are projected in the vasprun.xml file (I can plot this in a home-brewed script, but I'd like to use pymatgen to create a bit more general script for plotting both the total and element_spd projected density of states without needing separate scripts to parse the dos and then plot the data). Any suggestions or help are greatly appreciated. Thanks!!
Dear Eric Welch
These links might be useful, have a look:
1. https://pymatgen.org/pymatgen.electronic_structure.plotter.html
2. https://pymatgen.org/pymatgen.electronic_structure.dos.html
3. https://pymatgen.org/pymatgen.util.plotting.html
4. https://pymatgen.org/pymatgen.io.lobster.outputs.html
Kind Regards
Qamar Ul Islam
Thank you both for those links. I have spent hours on the pymatgen site and got stuck, and that is why I asked this question. I make sure to do my due diligence before asking a question. Do either of you have any suggestions for my code outside of links?? I’ve been to all of the ones you’ve both sent and more …thanks
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