[Wannier] Fw: Re: different initial projection get same wannierisation result, however, the hr.dat has significant imaginary part for many situation

[巴拉比]

previous email somehow gets scrubbed. So this is another try.


Dear  Arash,


Thank you so much for quick reply. I previous send email with wrong address. But this mail address is registered. Sorry for the confusion.


Return to the question. I said the final state printed in wout is the same for both cases. Do you mean this part showing Im/Re ratio?


 Time to calculate interpolated band structure       0.028 (sec)       Wannier Function Num:    1       Maximum Im/Re Ratio =    0.000006       Wannier Function Num:    2       Maximum Im/Re Ratio =    0.000007       Wannier Function Num:    3       Maximum Im/Re Ratio =    0.000009       Wannier Function Num:    4       Maximum Im/Re Ratio =    0.000008 


But this part is also the same for both cases.


I think the question now is not that the WF is not correct. It is that the WF is exactly the same while hr.dat is significantly different.


my .win file is as below. The scf and nscf file is the same as example05. I used 4x4x4 grid. You could check that if you have time, thank you very much


----------------------------


num_bands = 4 num_wann=4 num_iter=10000 conv_window = 10 conv_tol = 1.d-15 !-----output options----- bands_plot=true write_hr=true write_xyz=true wannier_plot=true wannier_plot_supercell=3 begin projections f=0.0,0.0,0.0:dxy f=0.0,0.0,0.5:dxy f=0.0,0.5,0.0:dxy f=0.5,0.0,0.0:dxy end projections Begin Kpoint_Path gG                  0.       0.      0.      X    0.       0.5     0.5 X                   0.       0.5     0.5     W    -0.25    0.5     0.25 W                   -0.25    0.5     0.25    K    -0.375   0.375   0. K                   -0.375   0.375   0.      gG   0.       0.      0. gG                  0.       0.      0.      L    0.       0.5     0. L                   0.       0.5     0.      U    0.       0.625   0.375 U                   0.       0.625   0.375   W    -0.25    0.5     0.25 W                   -0.25    0.5     0.25    L    0.       0.5     0. L                   0.       0.5     0.      K    -0.375   0.375   0. End Kpoint_Path begin unit_cell_cart Bohr -3.05                  0.     3.05 0.                     3.05   3.05 -3.05                  3.05   0. end unit_cell_cart begin atoms_frac C  -0.125 -0.125 -0.125 C   0.125  0.125  0.125 end atoms_frac mp_grid : 4 4 4 begin KPOINTS   0.00000000  0.00000000  0.00000000     0.00000000  0.00000000  0.25000000     0.00000000  0.00000000  0.50000000     0.00000000  0.00000000  0.75000000     0.00000000  0.25000000  0.00000000     0.00000000  0.25000000  0.25000000     0.00000000  0.25000000  0.50000000     0.00000000  0.25000000  0.75000000     0.00000000  0.50000000  0.00000000     0.00000000  0.50000000  0.25000000     0.00000000  0.50000000  0.50000000     0.00000000  0.50000000  0.75000000     0.00000000  0.75000000  0.00000000     0.00000000  0.75000000  0.25000000     0.00000000  0.75000000  0.50000000     0.00000000  0.75000000  0.75000000     0.25000000  0.00000000  0.00000000     0.25000000  0.00000000  0.25000000     0.25000000  0.00000000  0.50000000     0.25000000  0.00000000  0.75000000     0.25000000  0.25000000  0.00000000     0.25000000  0.25000000  0.25000000     0.25000000  0.25000000  0.50000000     0.25000000  0.25000000  0.75000000     0.25000000  0.50000000  0.00000000     0.25000000  0.50000000  0.25000000     0.25000000  0.50000000  0.50000000     0.25000000  0.50000000  0.75000000     0.25000000  0.75000000  0.00000000     0.25000000  0.75000000  0.25000000     0.25000000  0.75000000  0.50000000     0.25000000  0.75000000  0.75000000     0.50000000  0.00000000  0.00000000     0.50000000  0.00000000  0.25000000     0.50000000  0.00000000  0.50000000     0.50000000  0.00000000  0.75000000     0.50000000  0.25000000  0.00000000     0.50000000  0.25000000  0.25000000     0.50000000  0.25000000  0.50000000     0.50000000  0.25000000  0.75000000     0.50000000  0.50000000  0.00000000     0.50000000  0.50000000  0.25000000     0.50000000  0.50000000  0.50000000     0.50000000  0.50000000  0.75000000     0.50000000  0.75000000  0.00000000     0.50000000  0.75000000  0.25000000     0.50000000  0.75000000  0.50000000     0.50000000  0.75000000  0.75000000     0.75000000  0.00000000  0.00000000     0.75000000  0.00000000  0.25000000     0.75000000  0.00000000  0.50000000     0.75000000  0.00000000  0.75000000     0.75000000  0.25000000  0.00000000     0.75000000  0.25000000  0.25000000     0.75000000  0.25000000  0.50000000     0.75000000  0.25000000  0.75000000     0.75000000  0.50000000  0.00000000     0.75000000  0.50000000  0.25000000     0.75000000  0.50000000  0.50000000     0.75000000  0.50000000  0.75000000     0.75000000  0.75000000  0.00000000     0.75000000  0.75000000  0.25000000     0.75000000  0.75000000  0.50000000     0.75000000  0.75000000  0.75000000   end kpoints
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