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[求助] wannier90計(jì)算wannier中心的問題

請(qǐng)問用Vasp中wannier90計(jì)算，并畫出wannier中心是如何操作的？
我計(jì)算了材料的wannier中心，projections也顯示done了，但wannier90.x 處理后一直顯示報(bào)錯(cuò)：wannier90 error: examine the output/error file for details
out文件顯示是計(jì)算完成的，centres部分也是T
我的win文件如下：
num_wann = 39
num_bands = 56
write_xyz = T
begin unit_cell_cart
   7.1263612    0.0000000    0.0000000
-3.5631806    6.1716098    0.0000000
   0.0000000    0.0000000    6.3306547
end unit_cell_cart
begin atoms_cart
Nb    -2.1188723    5.3377369    4.5914475
Nb    0.0000010    1.6677442    4.5914475
Nb    2.1188710    5.3377388    4.5914475
Br    1.7989164    3.0758077    6.0345713
Br    3.5631754    0.0200034    6.0345713
Br    5.3274500    3.0757987    6.0345713
Br    5.3224544    1.0414864    2.8994269
Br    3.5631803    4.0886375    2.8994269
Br    1.8039070    1.0414859    2.8994269
Br    -0.0000000    4.1144067    3.1757895
S       0.0000000    0.0000000    6.3106902
end atoms_cart

begin projections
Nb : d
Br : p
S : p
end projections

mp_grid =    5    5    5

begin kpoints
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   0.200000000000    0.400000000000    -0.400000000000
end kpoints

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[求助] wannier90計(jì)算wannier中心的問題

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