Hi Brook,
I modified the projectors part as follows
PROJECTORS
9 9 9 9 4 4 4 4 4 4 4 4 ! number of projectors
Sr s, pz, px, py, dz2, dxz, dyz, dx2-y2, dxy
Sr s, pz, px, py, dz2, dxz, dyz, dx2-y2, dxy
Sr s, pz, px, py, dz2, dxz, dyz, dx2-y2, dxy
Sr s, pz, px, py, dz2, dxz, dyz, dx2-y2, dxy
Si s, pz, px, py
Si s, pz, px, py
Si s, pz, px, py
Si s, pz, px, py
Si s, pz, px, py
Si s, pz, px, py
Si s, pz, px, py
Si s, pz, px, py
but the calculation still crashed. I got the same error message, with the only difference being the summation of all projectors times spin degeneracy which is now 68 instead of 28 as shown below.
sum(Origin_cell%nprojs), num_wann, num_wann/2
68 79 39
ERROR: Maybe the SOC tags in the SYSTEM is wrongly set
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG
STOP ERROR: the summation of all projectors times spin degeneracy is not equal to num_wann
I would like to mention that when I exclude some bands, specify orbitals occupied by valence electrons only (in the projections block) and use the inner/outer energy windows in Wannier90, and then I run WannierTools with the exact same orbitals, WannierTools does not crash. It crashes when I used all the 79 bands and used “random” in the projections block in Wannier90. I am not interested in specific bands but in all the 79 bands.