The summation of all projectors times spin degeneracy is not equal to num_wann

[Pacome Nguimeya]

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 run Wannier90
num_wann = 79
num_bands = 79
and
begin projections
random
end projections

Has anyone have an idea about what could be the problem?

 

Thanks

[Brook]

Hi,

 

The projectors part is described in

http://www.wanniertools.com/input.html#projectors

The name of orbitals should be “s”, “px”, “py”, “pz”, “dxy”, “dxz”, “dyz”, “dx2-y2”, “dz2”. I will add f orbitals latter. The order of the orbitals is very important if you want to analyze the symmetry properties. The default order in Wannier90 is “s”, “pz”, “px”, “py”, “dz2”, “dxz”, “dyz”, “dx2-y2”, “dxy”. You can find the orbital order from wannier90.wout.

[Pacome Nguimeya]

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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