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the dos and band Combination diagram

Open zc994646659 opened this issue 2 years ago • 0 comments

Hello sir, 1.I want to draw a combination of dos and band,but it report error as followed

Traceback (most recent call last): File "/data/home/js_lili/zc/hardness/CrN/scf/nm/dos.py", line 2, in pyprocar.bandsdosplot(bands_file='band/PROCAR',outcar='band/OUTCAR',dos_file='dos/vasprun.xml',bands_mode='plain',dos_mode='plain',elimit=[-10,5],kpointsfile='band/KPOINTS',grid=True,savefig='band.png') File "/data/home/js_lili/.conda/envs/js_lili/lib/python3.9/site-packages/pyprocar/scriptBandsDosplot.py", line 442, in bandsdosplot _, ax2 = dos_plot.plot_total( File "/data/home/js_lili/.conda/envs/js_lili/lib/python3.9/site-packages/pyprocar/doscarplot/dosplot.py", line 75, in plot_total fig, ax = plotter(energies, dos, spins, spin_colors, figsize, ax, File "/data/home/js_lili/.conda/envs/js_lili/lib/python3.9/site-packages/pyprocar/doscarplot/dosplot.py", line 624, in plotter x = dos[ix, :] IndexError: index 1 is out of bounds for axis 0 with size 1 2. Then i want to draw the 3D fermi surface it reported

File "/data/home/js_lili/zc/hardness/CrN/scf/fermi-surface/fermi.py", line 2, in surfaces = pyprocar.fermi3D(procar='PROCAR',outcar='OUTCAR',mode='plain',interpolation_factor=4,projection_accuracy='high',show=True,camera_pos=[0, 1, -1],save2d='CrN.png',save3d='CrN.glb') File "/data/home/js_lili/.conda/envs/js_lili/lib/python3.9/site-packages/pyprocar/scriptFermi3D.py", line 426, in fermi3D fermi_surface3D = FermiSurface3D( File "/data/home/js_lili/.conda/envs/js_lili/lib/python3.9/site-packages/pyprocar/fermisurface3d/fermisurface3D.py", line 476, in init self.fermi_surface = self.band_surfaces[0] IndexError: list index out of range

how to deal with it? Thanks very much

zc994646659 avatar Apr 07 '22 12:04 zc994646659