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[求助] wannier90計(jì)算wannier中心的問(wèn)題

請(qǐng)問(wèn)用Vasp中wannier90計(jì)算，并畫(huà)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
   0.000000000000    0.000000000000    0.000000000000
   0.200000000000    0.000000000000    0.000000000000
   0.400000000000    0.000000000000    0.000000000000
   0.200000000000    0.200000000000    0.000000000000
   0.400000000000    0.200000000000    0.000000000000
   0.000000000000    0.000000000000    0.200000000000
   0.200000000000    0.000000000000    0.200000000000
   0.400000000000    0.000000000000    0.200000000000
   -0.400000000000    0.000000000000    0.200000000000
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   0.200000000000    0.200000000000    0.200000000000
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   -0.400000000000    0.400000000000    0.000000000000
   0.000000000000    -0.400000000000    0.000000000000
   -0.400000000000    0.200000000000    0.000000000000
   0.200000000000    -0.400000000000    0.000000000000
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   0.600000000000    -0.200000000000    0.000000000000
   -0.200000000000    -0.400000000000    0.000000000000
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   0.200000000000    -0.200000000000    0.400000000000
   0.000000000000    0.200000000000    0.400000000000
   -0.400000000000    0.200000000000    0.400000000000
   0.200000000000    -0.400000000000    0.400000000000
   -0.200000000000    0.400000000000    0.400000000000
   0.400000000000    -0.200000000000    0.400000000000
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   -0.600000000000    0.400000000000    0.400000000000
   0.200000000000    -0.600000000000    0.400000000000
   -0.400000000000    0.600000000000    0.400000000000
   0.600000000000    -0.200000000000    0.400000000000
   -0.200000000000    -0.400000000000    0.400000000000
   -0.200000000000    0.000000000000    0.000000000000
   0.200000000000    -0.200000000000    0.000000000000
   0.000000000000    0.200000000000    0.000000000000
   -0.400000000000    0.000000000000    0.000000000000
   0.400000000000    -0.400000000000    0.000000000000
   0.000000000000    0.400000000000    0.000000000000
   0.000000000000    0.000000000000    -0.200000000000
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   0.400000000000    -0.400000000000    -0.200000000000
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   0.400000000000    0.000000000000    -0.200000000000
   -0.400000000000    0.400000000000    -0.200000000000
   0.000000000000    -0.400000000000    -0.200000000000
   0.200000000000    0.000000000000    -0.200000000000
   -0.200000000000    0.200000000000    -0.200000000000
   0.000000000000    -0.200000000000    -0.200000000000
   -0.200000000000    -0.200000000000    -0.200000000000
   0.400000000000    -0.200000000000    -0.200000000000
   -0.200000000000    0.400000000000    -0.200000000000
   0.200000000000    -0.400000000000    -0.200000000000
   -0.400000000000    0.200000000000    -0.200000000000
   0.200000000000    0.200000000000    -0.200000000000
   -0.400000000000    -0.200000000000    -0.200000000000
   0.600000000000    -0.400000000000    -0.200000000000
   -0.200000000000    0.600000000000    -0.200000000000
   0.400000000000    -0.600000000000    -0.200000000000
   -0.600000000000    0.200000000000    -0.200000000000
   0.200000000000    0.400000000000    -0.200000000000
   0.000000000000    0.000000000000    -0.400000000000
   -0.200000000000    0.000000000000    -0.400000000000
   0.200000000000    -0.200000000000    -0.400000000000
   0.000000000000    0.200000000000    -0.400000000000
   -0.400000000000    0.000000000000    -0.400000000000
   0.400000000000    -0.400000000000    -0.400000000000
   0.000000000000    0.400000000000    -0.400000000000
   0.400000000000    0.000000000000    -0.400000000000
   -0.400000000000    0.400000000000    -0.400000000000
   0.000000000000    -0.400000000000    -0.400000000000
   0.200000000000    0.000000000000    -0.400000000000
   -0.200000000000    0.200000000000    -0.400000000000
   0.000000000000    -0.200000000000    -0.400000000000
   -0.200000000000    -0.200000000000    -0.400000000000
   0.400000000000    -0.200000000000    -0.400000000000
   -0.200000000000    0.400000000000    -0.400000000000
   0.200000000000    -0.400000000000    -0.400000000000
   -0.400000000000    0.200000000000    -0.400000000000
   0.200000000000    0.200000000000    -0.400000000000
   -0.400000000000    -0.200000000000    -0.400000000000
   0.600000000000    -0.400000000000    -0.400000000000
   -0.200000000000    0.600000000000    -0.400000000000
   0.400000000000    -0.600000000000    -0.400000000000
   -0.600000000000    0.200000000000    -0.400000000000
   0.200000000000    0.400000000000    -0.400000000000
end kpoints

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低頭要勇氣，抬頭要智慧

1樓 2021-09-23 15:16:17

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匿名

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2樓2021-09-26 20:20:13

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樓主，我能看到的明顯問(wèn)題有
begin projections
Nb : d
Br : p
S : p
end projections
須改成
begin projections
Nb : l=2
Br : l=1
S : l=1
end projections
另外好像也沒(méi)給出dis_froz_*的范圍，還有nband是不是太少了點(diǎn)？
建議樓主找個(gè)范例先跑一遍，然后再做計(jì)算

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» 本帖已獲得的紅花（最新10朵）

chenzikun

3樓2021-11-02 17:08:31

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引用回帖:

3樓: Originally posted by 椰子陽(yáng) at 2021-11-02 17:08:31
樓主，我能看到的明顯問(wèn)題有
begin projections
Nb : d
Br : p
S : p
end projections
須改成
begin projections
Nb : l=2
Br : l=1
S : l=1
end projections
另外好像也沒(méi)給出dis_froz_*的范圍，還有n ...

你好，projections的這兩種表示好像是一個(gè)意思，我是按照一些例子設(shè)置的，如圖。如果您確定這樣的設(shè)置有問(wèn)題，表示不一樣的意思請(qǐng)告知。
目前我主要想得到center，所以dis froz應(yīng)該沒(méi)什么關(guān)系。

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低頭要勇氣，抬頭要智慧

4樓2022-02-20 16:44:29

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樓主我想問(wèn)下，你詳細(xì)的kpoints 是運(yùn)行了vasp 的gw 那一步自動(dòng)生成的嗎，為什么我沒(méi)有自動(dòng)寫(xiě)入

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5樓2023-12-09 17:15:32

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引用回帖:

5樓: Originally posted by svensong at 2023-12-09 17:15:32
樓主我想問(wèn)下，你詳細(xì)的kpoints 是運(yùn)行了vasp 的gw 那一步自動(dòng)生成的嗎，為什么我沒(méi)有自動(dòng)寫(xiě)入

你是指哪一步

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