lllangWV
commented
1 year ago 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
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