I am trying to calculate Z2 invariant for a band using WannierTools and Wannier90. I calculated the TB band structure using Wannier90, and found that the bands near the Fermi are reproduced exactly by the Wannier90 code. However, I find that a warning mentioning "Disentanglement convergence criteria not satisfied" is found in the out file. Does this mean that the TB band structure cannot be trusted?
Dear Hemanth Haridas
Have a look:
1. Article Wannier90 as a community code: new features and applications
2. https://iopscience.iop.org/article/10.1088/1361-648X/ab51ff/pdf
Kind Regards
Qamar Ul Islam
Hi Hemanth Haridas
Yes, the disentanglement criterion must be satisfied, if it is not, try to change the projections you have used and entanglement windows. You can see the DFT bands, which of the orbitals are mainly contributing near the Fermi level, you can use only those levels and try again, whether this criterion is satisfied or not.
Hope it helps!