Hi Germain,
Thank you for your nice code. I want to report a bug and also ask a question about the bandstructure.py script.
In line 504,
make_dos_plot(ax0, dosrun, Spin.down, **dosopt, reverse=True)
There is an error "Invalid syntax", I think it should be changed to
make_dos_plot(ax0, dosrun, Spin.down, reverse=True, **dosopt)
to match the augment sequence when you define the function.
Another question is about the element projected DOS.
In my system, I have 5 elements, so I use elements = [mg.Element("Pb"), mg.Element("I"), mg.Element("C"),mg.Element("N"),mg.Element("H")] before I call the bands_plot,
However, I got an index error as follow:
---------------------------------------------------------------------------
IndexError Traceback (most recent call last)
/Users/hbliu/vasp_bandos_plot.py in <module>()
553 make_dos_plot=make_el_dos_plot, figsize=(11.69, 8.27),
554 bandopt=bandopt, dosopt=dosopt, ylim=(-7, 3),
--> 555 legendopt=legendopt)
/Users/hbliu/vasp_bandos_plot.py in bands_plot(bandpath, dospath, make_bs_plot, make_dos_plot, title, figsize, ylim, bandopt, dosopt, legendopt)
488 # band structure plot
489 print("Making band structure plot")
--> 490 make_bs_plot(ax1, bands, yticklabels=yticklabels, **bandopt)
491
492 # Density of states plot
/Users/hbliu/vasp_bandos_plot.py in make_el_band_plot(ax, bands, yticklabels, **kargs)
405
406 # compute s, p, d normalized contributions
--> 407 contrib = compute_contrib_el(bands, spin, elements)
408
409 # plot bands
/Users/hbliu/vasp_bandos_plot.py in compute_contrib_el(bands, spin, elements)
292 for i, el in enumerate(elements):
293 if tot != 0.0:
--> 294 contrib[b, k, i] = elbands[spin][b][k][el.symbol]**2 / tot
295
296 return contrib
IndexError: index 3 is out of bounds for axis 2 with size 3
Then I changed contrib = np.zeros((bands.nb_bands, len(bands.kpoints), 3)) to contrib = np.zeros((bands.nb_bands, len(bands.kpoints), 5)) in compute_contrib_el, this time I successfully make the plot, however there are only three legends of the elements. The last two elements are missing. Do you know which part of the code should I modify to adapt the system with more atoms? Thank you!
Hi Germain,
Thank you for your nice code. I want to report a bug and also ask a question about the bandstructure.py script.
In line 504,
make_dos_plot(ax0, dosrun, Spin.down, **dosopt, reverse=True)There is an error "Invalid syntax", I think it should be changed to
make_dos_plot(ax0, dosrun, Spin.down, reverse=True, **dosopt)to match the augment sequence when you define the function.
Another question is about the element projected DOS.
In my system, I have 5 elements, so I use
elements = [mg.Element("Pb"), mg.Element("I"), mg.Element("C"),mg.Element("N"),mg.Element("H")]before I call thebands_plot,However, I got an index error as follow:
Then I changed
contrib = np.zeros((bands.nb_bands, len(bands.kpoints), 3))tocontrib = np.zeros((bands.nb_bands, len(bands.kpoints), 5))incompute_contrib_el, this time I successfully make the plot, however there are only three legends of the elements. The last two elements are missing. Do you know which part of the code should I modify to adapt the system with more atoms? Thank you!