現在做材料數據挖掘都應該用Pymatgen了吧，功能十分強大。我纔剛入門，做做筆記。pymatgen是一個API包，可以連接materials project進行高通量計算。現在我用pymatgen畫一下能帶+DOS圖，炒雞好看。
安裝請見https://pypi.org/project/pymatgen/
前提是需要有vasprun.xml，這是VASP運行時就會生成的文件，小程序：
import matplotlib.pyplot as plt
import matplotlib as mpl
mpl.use('Agg')
from pymatgen.io.vasp.outputs import Vasprun
from pymatgen.electronic_structure.plotter import BSDOSPlotter,\
BSPlotter,BSPlotterProjected,DosPlotter
# read vasprun.xml，get band and dos information
bs_vasprun = Vasprun("vasprun.xml",parse_projected_eigen=True)
bs_data = bs_vasprun.get_band_structure(line_mode=True)
dos_vasprun=Vasprun("vasprun.xml")
dos_data=dos_vasprun.complete_dos
# set figure parameters, draw figure
banddos_fig = BSDOSPlotter(bs_projection='elements', dos_projection='elements',
vb_energy_range=4, fixed_cb_energy=4)
banddos_fig.get_plot(bs=bs_data, dos=dos_data)
plt.savefig('banddos_fig.png')
如下:
注意了，這裏bs_projection和dos_projection的參數都是element，是包含了元素信息的，另外DOS圖是有陰影填充的，這在INCAR中要設置 LORBIT >= 10，纔有投影信息，建議設置成LORBIT = 11。
BSDOSPlotter的參數如下：
bs_projection (str) – “elements” or None
dos_projection (str) – “elements”, “orbitals”, or None，元素或軌道
vb_energy_range (float) – energy in eV to show of valence bands
cb_energy_range (float) – energy in eV to show of conduction bands
fixed_cb_energy (bool) – If true, the cb_energy_range will be interpreted as constant (i.e., no gap correction for cb energy)
egrid_interval (float) – interval for grid marks
font (str) – font family
axis_fontsize (float) – font size for axis
tick_fontsize (float) – font size for axis tick labels
legend_fontsize (float) – font size for legends
bs_legend (str) – matplotlib string location for legend or None
dos_legend (str) – matplotlib string location for legend or None
rgb_legend (bool) – (T/F) whether to draw RGB triangle/bar for element proj.
fig_size (tuple) – dimensions of figure size (width, height)