pyprocar.bandsplot is not working

[Davidmp26]

Hello everyone,

I have problems when I try to plot bands of a 2d system. Here is my input:

pyprocar.bandsplot('PROCAR',outcar='OUTCAR',elimit=[-6,6],mode='plain',color='blue',kpointsfile='KPOINTS',kdirect=False)

then I get the following:

Script initiated...
PROCAR repaired. Run with repair=False next time.
code : vasp
input file : PROCAR
mode : plain
spin comp. : 0
atoms list : [-1]
orbs. list : [-1]
fermi energy : None
energy range : [-6, 6]
colormap : jet
markersize : 0.02
permissive : False
vmax : None
vmin : None
grid enabled : True
human : False
savefig : None
title : None
outcar : OUTCAR
k-grid : reduced
knames : ['$\Gamma$', '$M$', '$K$', '$\Gamma$', '$A$', '$L$', '$H$', '$A|L$', '$M|H$', '$K$', '$H_2$']
kticks : [0, 79, 159, 239, 319, 399, 479, 559, 639, 719, 799]
discont. list : [559, 639]
Fermi energy : -1.6572 eV (from OUTCAR)
spd shape : (18, 80, 2, 11, 11) [kpoints, bands, spins, atoms+1, orbitals+2]
Traceback (most recent call last):
File "", line 1, in
File "/home/dell/anaconda3/lib/python3.9/site-packages/pyprocar/scriptBandsplot.py", line 417, in bandsplot
fig, ax1 = plot.plotBands(
File "/home/dell/anaconda3/lib/python3.9/site-packages/pyprocar/procarplot/procarplot.py", line 64, in plotBands
ax.plot(x, y, "r-", marker=marker, markersize=size, color=color)
File "/home/dell/anaconda3/lib/python3.9/site-packages/matplotlib/axes/_axes.py", line 1632, in plot
lines = [*self._get_lines(*args, data=data, **kwargs)]
File "/home/dell/anaconda3/lib/python3.9/site-packages/matplotlib/axes/_base.py", line 312, in call
yield from self._plot_args(this, kwargs)
File "/home/dell/anaconda3/lib/python3.9/site-packages/matplotlib/axes/_base.py", line 498, in _plot_args
raise ValueError(f"x and y must have same first dimension, but "
ValueError: x and y must have same first dimension, but have shapes (16,) and (18, 80)

Also, my KPOITNS file is:

80 ! Grid points
Line_mode
reciprocal
0.000000 0.000000 0.000000 ! GAMMA
0.500000 0.000000 0.000000 ! M

0.500000 0.000000 0.000000 ! M
0.333333 0.333333 0.000000 ! K

0.333333 0.333333 0.000000 ! K
0.000000 0.000000 0.000000 ! GAMMA

0.000000 0.000000 0.000000 ! GAMMA
0.000000 0.000000 0.500000 ! A

0.000000 0.000000 0.500000 ! A
0.500000 0.000000 0.500000 ! L

0.500000 0.000000 0.500000 ! L
0.333333 0.333333 0.500000 ! H

0.333333 0.333333 0.500000 ! H
0.000000 0.000000 0.500000 ! A

0.500000 0.000000 0.500000 ! L
0.500000 0.000000 0.000000 ! M

0.333333 0.333333 0.500000 ! H
0.333333 0.333333 0.000000 ! K

0.333333 0.333333 0.000000 ! K
0.333333 0.333333 -0.500000 ! H_2

Can someone help me? Please

[lllangWV]

Hello David,

If you could, could you try to install the master branch on github. We have made some changes since then, so the newer version may be able to resolve this issue.

In the newer version, now all you have to do is specify the dirname and code to use

Ex.
pyprocar.bandsplot(
code='vasp',
mode='plain',
dirname=path_to_bands_calc_dir)

Tell me if this worked, otherwise, it is a different issue we have to solve

Logan Lang