This is a limitation of the pymatgen
Wavecar
class. See this issue for more details and also this thread discussing the same problem. This seems to occur when the WAVECAR file is too large to be read into memory.
Just to confirm, how large is your WAVECAR file?
The best options are:
- Ensure that your calculation is using symmetry (
ISYM = 2
for GGA calculations andISYM = 3
for hybrids). This will reduce the number of k-points and dramatically minimise the file size. - Use a smaller k-point mesh; technically, the wavefunction.h5 file does not have to be from the same calculation as the vasprun.xml used to interpolate the band structure.
Other, less ideal options are:
- Ensure the number of empty bands is not too large.
- Use a smaller ENCUT.
Best,
Alex