Re: [Wannier] Question on " Unable to satisfy B1 with any of the first 12 shells"

2020-10-11 Thread Jonathan Yates
Dear Houchen, Your unit cell has a long a_2 cell vector, and you are sampling the BZ very finely in this direction. This means that the k-points in this direction are very very close together. So the early shells of k-point are mostly in that direction. In fact we have to go out to the 578th k

[Wannier] Question on " Unable to satisfy B1 with any of the first 12 shells"

2020-10-11 Thread Li, Houchen
Dear all, I am trying to use VASP&wannier90 to calculate monolayer beta-RhBi2 band structure. Then I have the problem with "unable to satisfy Bi with any of xx shells" error. While the bulk band structure works well. I looked for possible solutions, and I have tried to change the parameter "k_