py4vasp can't get projected mBJ band

[yujia_teng]

I can get the projected band for usual band calculation but can't for mBJ band calculation (used with KPOINTS_OPT method). I'm not sure why. I've checked the document and searched in the forum but couldn't find a solution. Chatgpt is also not helpful on this. Below is relevant code:

Code: Select all

mport py4vasp as pv
import numpy as np

calc = pv.Calculation.from_path(".")
fig = calc.band.to_plotly("kpoints_opt","f(Ho)")
fig.write_image("band.png")

For usual band, just remove the "kpoints_opt".

[martin.schlipf]

Note that there is a slight error in your function call. Does this resolve the issue?
fig = calc.band.to_plotly("kpoints_opt(f(Ho))")
Also if you only want to produce the image and never look at the plot interactively, you can also directly call
calc.band.to_image("kpoints_opt(f(Ho))")

[yujia_teng]

It works now, thanks very much for the help.