from pymatgen.io.vasp.outputs import BSVasprun from pymatgen.electronic_structure.plotter import BSPlotterProjected import os import pickle vasp_dir = os.path.dirname(os.path.abspath(__file__)) vasp_run = BSVasprun(os.path.join(vasp_dir,"vasprun.xml"),parse_projected_eigen=True) bs = vasp_run.get_band_structure(line_mode=True) bsp = BSPlotterProjected(bs) p = bsp.get_color_grouped([{'elements':['Ag','Se'],'color':[255,140,0]}, {'elements':['C','H'],'color':[0,0,0]}],ylim=[-3,4]) p.savefig('color_band.pdf') #pickle.dump(bs, open("band_structure.dat", "w"))