[Wannier] Enquiry about the spin texture

[Kenan Song]

Dear All,

I used Quantum Espresso 6.5 code to interface with WANNIER90 3.0 code and
there was a .spn file generated. The band structure from WANNIER90 3.0 code
fits well with that from Quantum Espresso 6.5 code.

Then, I extracted the Hamiltonian from wannier90_hr.dat file and
diagonalized this Hamiltonian to obtain the eigen vector. With this eigen
vector, I computed the expectation value of the spin operator for the
chosen band; however, I find that the spin texture from this extracted
Hamiltonian does not fit that from Quantum Espresso 6.5 code

Here is the content of the wannier90.win file.

num_wann = 60
num_bands = 96
num_iter = 2000
guiding_centres = .true.
dis_num_iter = 5000
dis_froz_min = -1.7452
dis_froz_max = 4.2548
dis_win_min = -94.9452
dis_win_max = 15.1548
exclude_bands : 1-24
slwf_constrain = true
slwf_lambda = 3
spinors = .true.
write_hr = true
write_tb = true

begin projections
Co : px; py; pz; dz2; dxz; dyz; dxy; dx2-y2[0,0,1]
C  : px; py; pz
end projections

begin unit_cell_cart
   2.5069999695  0.0000000000  0.0000000000
  -1.2534999847  2.1711256609  0.0000000000
   0.0000000000  0.0000000000 32.0190010071
end unit_cell_cart

begin atoms_cart
Co 0.666666667 0.333333333 0.4367558283619166
Co 0.333333333 0.666666667 0.3771358283619166
Co 0.666666667 0.333333333 0.3175958243619166
C  0.666666667 0.333333333 0.2551329136809583
C  0.000000000 0.000000000 0.2551329136809583
end atoms_cart

bands_plot = .true.
bands_num_points = 100
begin kpoint_path
K6 -0.3333333333  0.6666666667  0.0000000000 K1 0.3333333333  0.3333333333
 0.0000000000
K1 0.3333333333  0.3333333333  0.0000000000 K2 0.6666666667 -0.3333333333
 0.0000000000
end kpoint_path
bands_plot_format = gnuplot xmgrace

mp_grid =    51    51     1

begin kpoints
  0.00000000  0.00000000  0.00000000
  0.00000000  0.01960784  0.00000000
  0.00000000  0.03921569  0.00000000
............

Would anyone please give me any suggestion on the origin of this problem?

Thank you very much in advance.

Kind regards,

Kenan Song

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