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-point shell to find k-point corresponding to the a_3 direction. You might want to consider if this k-point sampling is necessary for this system.
So to make your calculation “run” the only default parameter you need to change is to set Search_shells=600 Note that if you set iprint=3 in the output file you will get more information on the search for the b vectors, which is useful for understanding issues such as this. I have copied the output of W90 using Search_shells=600 below Yours Jonathan +----------------------------------------------------------------------------+ | Shell # Nearest-Neighbours | | ----- -------------------- | | 1 2 | | 3 2 | | 4 2 | | 578 2 | | 579 2 | | 586 2 | +----------------------------------------------------------------------------+ | Completeness relation is fully satisfied [Eq. (B1), PRB 56, 12847 (1997)] | +----------------------------------------------------------------------------+ | b_k Vectors (Ang^-1) and Weights (Ang^2) | | ---------------------------------------- | | No. b_k(x) b_k(y) b_k(z) w_b | | --- -------------------------------- -------- | | 1 0.000000 0.027886 -0.002218 637.399983 | | 2 0.000000 -0.027886 0.002218 637.399983 | | 3 0.074481 -0.001091 -0.019598 82.840923 | | 4 -0.074481 0.001091 0.019598 82.840923 | | 5 0.074481 -0.028977 -0.017380 1.416631 | | 6 -0.074481 0.028977 0.017380 1.416631 | | 7 0.223442 0.080384 0.856883 0.330359 | | 8 -0.223442 -0.080384 -0.856883 0.330359 | | 9 0.223442 0.052499 0.859101 0.276083 | | 10 -0.223442 -0.052499 -0.859101 0.276083 | | 11 0.297922 0.079294 0.837285 0.026087 | | 12 -0.297922 -0.079294 -0.837285 0.026087 | +----------------------------------------------------------------------------+ | b_k Directions (Ang^-1) | | ----------------------- | | No. x y z | | --- -------------------------------- | | 1 0.000000 0.027886 -0.002218 | | 2 0.074481 -0.001091 -0.019598 | | 3 0.074481 -0.028977 -0.017380 | | 4 0.223442 0.080384 0.856883 | | 5 0.223442 0.052499 0.859101 | | 6 0.297922 0.079294 0.837285 | +----------------------------------------------------------------------------+ > On 11 Oct 2020, at 11:29, Li, Houchen <houche...@fas.harvard.edu> wrote: > > 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_mesh_tol" and "search_shell" both to much bigger values. It still does not > work. > > Some related codes are attached. Many thanks for potential solutions. > > Houchen > > > <RhBI2.zip>_______________________________________________ > Wannier mailing list > Wannier@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/wannier _______________________________________________ Wannier mailing list Wannier@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/wannier
