Dear Professor Yates,
Thank you so much for your explanations. I apologize for my late response.
There was indeed a discrepancy between the DFT groundstate used to compute the
WF and the one used to compute the band structure. After using the same
groundstate for both of the calculations, my
Hi,
I’ve had a quick look at your files. I can’t say for sure what is wrong with
your calculation. But let me make an observation that might help.
Wannier band structures are an interpolation. i.e. when there is no
disentanglement (an isolated manifold of bands) at any kpoint that is part of
