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chenzikun

铜虫 (著名写手)

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[求助] wannier90计算wannier中心的问题

请问用Vasp中wannier90计算，并画出wannier中心是如何操作的？
我计算了材料的wannier中心，projections也显示done了，但wannier90.x 处理后一直显示报错：wannier90 error: examine the output/error file for details
out文件显示是计算完成的，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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end kpoints

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低头要勇气，抬头要智慧

1楼 2021-09-23 15:16:17

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

匿名

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本帖仅楼主可见

赞一下

2楼2021-09-26 20:20:13

已阅申请计算强帖回复此楼编辑查看我的主页

椰子阳

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楼主，我能看到的明显问题有
begin projections
Nb : d
Br : p
S : p
end projections
须改成
begin projections
Nb : l=2
Br : l=1
S : l=1
end projections
另外好像也没给出dis_froz_*的范围，还有nband是不是太少了点？
建议楼主找个范例先跑一遍，然后再做计算

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chenzikun

3楼2021-11-02 17:08:31

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

chenzikun

铜虫 (著名写手)

应助: 1 (幼儿园)
金币: 7660.4
散金: 115
红花: 4
帖子: 1552
在线: 39小时
虫号: 3872277
注册: 2015-05-15
性别: GG
专业: 凝聚态物性 II ：电子结构

送红花一朵

引用回帖:

3楼: Originally posted by 椰子阳 at 2021-11-02 17:08:31
楼主，我能看到的明显问题有
begin projections
Nb : d
Br : p
S : p
end projections
须改成
begin projections
Nb : l=2
Br : l=1
S : l=1
end projections
另外好像也没给出dis_froz_*的范围，还有n ...

你好，projections的这两种表示好像是一个意思，我是按照一些例子设置的，如图。如果您确定这样的设置有问题，表示不一样的意思请告知。
目前我主要想得到center，所以dis froz应该没什么关系。