Re: [Wannier] Discrepancy between Wannier90 and DFT band structures

2022-04-14 Thread Jonathan Yates
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

[Wannier] Discrepancy between Wannier90 and DFT band structures

2022-04-14 Thread Azin Kazemi Moridani
Dear All, I am trying to generate a Wannier90 tight-binding model for Sr2FeO4 using Wannier90 interfaced with ABINIT. The overall behavior of the bands produced by Wannier90 and ABINIT agree with one another, but there are some discrepancies almost everywhere, especially around the Fermi