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<div><span>Dear </span><span style="orphans: 2; white-space: pre-wrap; widows: 2; line-height: 1.5;">Arash,</span></div><div><span style="orphans: 2; white-space: pre-wrap; widows: 2; line-height: 1.5;"><br></span></div><div><span style="orphans: 2; white-space: pre-wrap; widows: 2; line-height: 1.5;">Thank you so much for quick reply. I previous send email with wrong address. But this mail address is registered. Sorry for the confusion.</span></div><div><span style="orphans: 2; white-space: pre-wrap; widows: 2; line-height: 1.5;"><br></span></div><div><span style="orphans: 2; white-space: pre-wrap; widows: 2; line-height: 1.5;">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?</span></div><div><span style="orphans: 2; white-space: pre-wrap; widows: 2; line-height: 1.5;"><br></span></div><div><span style="orphans: 2; widows: 2; white-space: pre-wrap;"> 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</span><span style="orphans: 2; white-space: pre-wrap; widows: 2; line-height: 1.5;">
</span></div><div><span style="orphans: 2; white-space: pre-wrap; widows: 2; line-height: 1.5;"><br></span></div><div><span style="orphans: 2; white-space: pre-wrap; widows: 2; line-height: 1.5;">But this part is also the same for both cases.</span></div><div><span style="orphans: 2; white-space: pre-wrap; widows: 2; line-height: 1.5;"><br></span></div><div style="orphans: 2; widows: 2;"><span style="white-space: pre-wrap;">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.</span></div><div style="orphans: 2; widows: 2;"><span style="white-space: pre-wrap;"><br></span></div><div style="orphans: 2; widows: 2;"><span style="white-space: pre-wrap;">I attached my .win file 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</span></div><div style="orphans: 2; widows: 2;"><span style="white-space: pre-wrap;"><br></span></div><div style="orphans: 2; widows: 2;"><span style="white-space: pre-wrap;">----------------------------</span></div><div style="orphans: 2; widows: 2;"><span style="white-space: pre-wrap;"><br></span></div><div style="orphans: 2; widows: 2;"><span style="white-space: pre-wrap;">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
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0.00000000 0.25000000 0.50000000
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0.00000000 0.50000000 0.00000000
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0.00000000 0.50000000 0.50000000
0.00000000 0.50000000 0.75000000
0.00000000 0.75000000 0.00000000
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0.00000000 0.75000000 0.50000000
0.00000000 0.75000000 0.75000000
0.25000000 0.00000000 0.00000000
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0.25000000 0.00000000 0.75000000
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0.50000000 0.00000000 0.00000000
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0.50000000 0.50000000 0.00000000
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0.50000000 0.75000000 0.00000000
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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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