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