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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.
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Dear WT users and experts, I am trying to calculate surface states on the 001 surface of SrSi2 but WannierTools keep crashing and generating the following error messages: sum(Origin_cell%nprojs), num_wann, num_wann/2 28                            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 sum(Origin_cell%nprojs), num_wann, num_wann/2 28                            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 Below are my projections: PROJECTORS 3 3 3 3 2 2 2 2 2 2 2 2 ! number of projectors Sr s,p,d Sr s,p,d Sr s,p,d Sr s,p,d Si s,p Si s,p Si s,p Si s,p Si s,p Si s,p Si s,p Si s,p I have used the following settings to generate the Wannier90 hr.dat file: num_wann = 79 num_bands = 79 and begin projections random end projections Has anyone have an idea about what could be the problem? Thanks
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