Open wladerer opened 6 months ago
No errors were found after commenting out the following lines (starting at 4345)
if len(self.Gpoints[ink]) != nplane and 2 * len(self.Gpoints[ink]) != nplane:
raise ValueError(
f"Incorrect {vasp_type=}. Please open an issue if you are certain this WAVECAR"
" was generated with the given vasp_type."
)
And produced the expected cube file.
I will investigate more over the weekend
Python version
Python 3.11.7
Pymatgen version
Version: 2023.11.12
Operating system version
Red Hat Enterprise Linux 8.8
Current behavior
similar to #1995
Expected Behavior
My goal was to create a cube file from a specific kpoint and band, so I anticipated that the script would run and produce an output file.
Minimal example
Relevant files to reproduce this bug
I have included some basic wavecar info, the verbose output of the Wavecar init method, the kpoints file and the incar file