态密度和能带联合作图

1

pip install sumo

1
2
3
4

[I]
p = r
[Pb]
p = b

1
2
3

xtick.major.size : 0
# font.size : 18
# https://viscid-hub.github.io/Viscid-docs/docs/dev/styles/seaborn-ticks.html

1

sumo-dosplot --config colours.conf --format jpg --dpi 300 --ylabel PDOS --columns 1 --xmin -2 --xmax 2

1

sumo-dosplot --elements I.p,Pb.p --config colours.conf --format jpg --dpi 300 --ylabel PDOS --columns 1 --xmin -2 --xmax 2

1

sumo-bandplot --project Pb.s,Pb.p,I.s,I.p --mode stacked --circle-size 90 --format jpg --dpi 300

1

sumo-bandplot  --dos ../dos/vasprun.xml --project I.p,Pb.p --elements I.p,Pb.p --config colours.conf --format jpg --dpi 300 --ymin -2 --ymax 2  --dos-label "DOS" --band-edges --style colours.style -p dos

1
2

conda install -c conda-forge pymatge
pip install pymatgen

 1
 2
 3
 4
 5
 6
 7
 8
 9
10
11
12
13
14
15
16
17
18
19
20
21
22

#!/usr/bin/env python
# -*-coding:utf-8 -*-
import os
import re
import linecache
import math
import shutil
import numpy as np
import matplotlib.pyplot as plt
from pymatgen.io.vasp.outputs import Vasprun
from pymatgen.electronic_structure.plotter import BSDOSPlotter,BSPlotter,BSPlotterProjected,DosPlotter
os.chdir(os.path.split(os.path.realpath(__file__))[0])
dos_vasprun=Vasprun("./dos/vasprun.xml")
dos_data=dos_vasprun.complete_dos
# https://pymatgen.org/pymatgen.io.vasp.outputs.html?highlight=get_band_structure#pymatgen.io.vasp.outputs.Vasprun.get_band_structure
bands_vasprun = Vasprun("./bands/vasprun.xml",parse_projected_eigen=True)
bands_data = bands_vasprun.get_band_structure(line_mode=True)
 
dos_bands = BSDOSPlotter(bs_projection='elements', dos_projection='elements',vb_energy_range=2, cb_energy_range=2, egrid_interval=1, fixed_cb_energy=True,  font='Microsoft YaHei', axis_fontsize=24, tick_fontsize=20, legend_fontsize=20, bs_legend='best', dos_legend='best', rgb_legend=True, fig_size=(11, 8.5))
# https://pymatgen.org/pymatgen.electronic_structure.plotter.html
dos_bands.get_plot(bs=bands_data, dos=dos_data)
plt.savefig('dos_bands.jpg', dpi=300)