dosplotter = DosPlotter() Totaldos = dosplotter.add_dos('Total DOS', tdos) Integrateddos = dosplotter.add_dos('Integrated DOS', idos) #Pdos = dosplotter.add_dos('Partial DOS',pdos) #Spd_dos = dosplotter.add_dos('spd DOS',spd_dos) #Element_dos = dosplotter.add_dos('Element DOS',element_dos) #Element_spd_dos = dosplotter.add_dos('Element_spd DOS',element_spd_dos) dos_dict = { 'Total DOS': tdos, 'Integrated DOS': idos } #'Partial DOS':pdos,'spd DOS':spd_dos,'Element DOS':element_dos}#'Element_spd DOS':element_spd_dos add_dos_dict = dosplotter.add_dos_dict(dos_dict) get_dos_dict = dosplotter.get_dos_dict() dos_plot = dosplotter.get_plot() ##dosplotter.save_plot("MAPbI3_dos",img_format="png") ##dos_plot.show() bsplotter = BSPlotter(bs) bs_plot_data = bsplotter.bs_plot_data() bs_plot = bsplotter.get_plot() #bsplotter.save_plot("MAPbI3_bs",img_format="png") #bsplotter.show() ticks = bsplotter.get_ticks() print ticks bsplotter.plot_brillouin() bsdos = BSDOSPlotter( tick_fontsize=10, egrid_interval=20, dos_projection="orbitals", bs_legend=None) #bs_projection="HPbCIN",dos_projection="HPbCIN") bds = bsdos.get_plot(bs, cdos)
# !/usr/bin/env python # -*- coding: utf-8 -*- from pymatgen.io.vasp.outputs import Vasprun from pymatgen.electronic_structure.plotter import BSPlotter vasprun = Vasprun("vasprun.xml") bss = vasprun.get_band_structure(kpoints_filename="KPOINTS", line_mode=True) plotter = BSPlotter(bss) #plotter.save_plot("bandStructure.svg", img_format="svg") #plotter.save_plot("bandStructure.png", img_format="png") #plotter.save_plot("lim_bandStructure.svg", img_format="svg", ylim=(-.2, 1.4)) plotter.save_plot("MAPbI3-primitive.png", img_format="png", ylim=(-5, 5)) plotter.plot_brillouin()
vbm = bs.as_dict()['vbm']['energy'] efermi = bs.as_dict()['efermi'] cbm = bs.as_dict()['cbm']['energy'] if bs.get_band_gap()['direct'] == False: bgtype = 'Indirect' else: bgtype = 'Direct' bg = bs.get_band_gap()['energy'] bgpath = bs.get_band_gap()['transition'] """ Plot Brillouin Zone """ bsplot.plot_brillouin() plt.savefig('plots/brillouin_fig.pdf') """ # Another plot type bsplot_proj = BSPlotterProjected(bs) bsplot_proj.get_elt_projected_plots(vbm_cbm_marker = True) # bsplot_proj.get_projected_plots_dots({"Ti":["s","p","d"], "O":["s", "p"]}, ylim = [-5,5], vbm_cbm_marker = True) """ """ # Getting raw data for specific bands & kpts from pymatgen import Spin data = bsplot.bs_plot_data()