24小时热门版块排行榜

返回列表

【悬赏金币】回答本帖问题，作者chenzikun将赠送您 50 个金币

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

[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
   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
   -0.200000000000    0.000000000000    0.200000000000
   0.200000000000    0.200000000000    0.200000000000
   0.400000000000    0.200000000000    0.200000000000
   0.000000000000    0.000000000000    0.400000000000
   0.200000000000    0.000000000000    0.400000000000
   0.400000000000    0.000000000000    0.400000000000
   -0.400000000000    0.000000000000    0.400000000000
   -0.200000000000    0.000000000000    0.400000000000
   0.200000000000    0.200000000000    0.400000000000
   0.400000000000    0.200000000000    0.400000000000
   -0.200000000000    0.200000000000    0.000000000000
   0.000000000000    -0.200000000000    0.000000000000
   -0.400000000000    0.400000000000    0.000000000000
   0.000000000000    -0.400000000000    0.000000000000
   -0.400000000000    0.200000000000    0.000000000000
   0.200000000000    -0.400000000000    0.000000000000
   -0.200000000000    0.400000000000    0.000000000000
   0.400000000000    -0.200000000000    0.000000000000
   -0.200000000000    -0.200000000000    0.000000000000
   -0.600000000000    0.400000000000    0.000000000000
   0.200000000000    -0.600000000000    0.000000000000
   -0.400000000000    0.600000000000    0.000000000000
   0.600000000000    -0.200000000000    0.000000000000
   -0.200000000000    -0.400000000000    0.000000000000
   -0.200000000000    0.200000000000    0.200000000000
   0.000000000000    -0.200000000000    0.200000000000
   -0.400000000000    0.400000000000    0.200000000000
   0.000000000000    -0.400000000000    0.200000000000
   0.400000000000    -0.400000000000    0.200000000000
   0.000000000000    0.400000000000    0.200000000000
   0.200000000000    -0.200000000000    0.200000000000
   0.000000000000    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
   -0.600000000000    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
   -0.200000000000    0.200000000000    0.400000000000
   0.000000000000    -0.200000000000    0.400000000000
   -0.400000000000    0.400000000000    0.400000000000
   0.000000000000    -0.400000000000    0.400000000000
   0.400000000000    -0.400000000000    0.400000000000
   0.000000000000    0.400000000000    0.400000000000
   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
   -0.200000000000    -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
   -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
   -0.200000000000    0.000000000000    -0.200000000000
   0.200000000000    -0.200000000000    -0.200000000000
   0.000000000000    0.200000000000    -0.200000000000
   -0.400000000000    0.000000000000    -0.200000000000
   0.400000000000    -0.400000000000    -0.200000000000
   0.000000000000    0.400000000000    -0.200000000000
   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

回复此楼

» 猜你喜欢

售SCI文章，我:8O5.5.1.O.54,科目齐全,可+急已经有5人回复
售SCI一区T0P文章，我:8O.55.1.O.5.4,科目齐全,可+急已经有7人回复
售SCI一区T0P文章，我:8.O.55.1.O54,科目全,可伽急已经有5人回复
售SCI一区T0P文章，我:8.O55.1.O.54,科目全,可十急已经有5人回复
售SCI文章，我:8O.5.5.1O.54,科目全,可十急已经有4人回复
售SCI一区文章，我:8O5.5.1.O5.4,科目全,可伽急已经有7人回复
售SCI一区T0P文章，我:8.O.55.1.O54,科目全,可伽急已经有4人回复
售SCI一区T0P文章，我:8.O.55.1.O54,科目全,可伽急已经有3人回复
售SCI一区文章，我:8O5.5.1.O5.4,科目全,可伽急已经有6人回复
售SCI一区T0P文章，我:8.O.55.1.O.54,科目齐全,可+急已经有3人回复

» 本主题相关商家推荐: (我也要在这里推广)

低头要勇气，抬头要智慧

1楼 2021-09-23 15:15:45

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

相关版块跳转我要订阅楼主 chenzikun 的主题更新

返回列表

不应助 确定回帖应助 (注意：应助才可能被奖励，但不允许灌水，必须填写15个字符以上)

普通表情龙兔虎猫

最具人气热帖推荐 [查看全部]		作者	回/看	最后发表

[博后之家] 售SCI文章，我:8O5.5.1.O.54,科目齐全,可+急 +3	s3fFTmArrBt6 2026-09-14	5/250	2026-09-15 16:50 by CgyNCDVNhGVg
[找工作] 售SCI一区T0P文章，我:8.O.55.1.O54,科目全,可伽急 +3	s3fFTmArrBt6 2026-09-13	3/150	2026-09-15 15:50 by CgyNCDVNhGVg
[硕博家园] 售SCI一区文章，我:8O5.5.1.O5.4,科目全,可伽急 +4	s3fFTmArrBt6 2026-09-13	6/300	2026-09-15 15:35 by CgyNCDVNhGVg
[考博] 售SCI文章，我:8O.5.5.1O.54,科目全,可十急 +6	3n8v2C8RimXI 2026-09-13	6/300	2026-09-15 14:38 by VMDqgnlKimtZ
[教师之家] 售SCI-T0P文章，我:8O.5.5.1.O.54,科目齐全,可+急 +3	6F5UbRU2I5hL 2026-09-14	3/150	2026-09-15 08:26 by C79jjtjAKjEn
[教师之家] 售SCI文章，我:8O.5.5.1O.54,科目全,可十急 +3	6F5UbRU2I5hL 2026-09-14	3/150	2026-09-15 08:14 by C79jjtjAKjEn
[找工作] 售SCI一区T0P文章，我:8.O.55.1.O.5.4,科目全,可+急 +4	6F5UbRU2I5hL 2026-09-14	4/200	2026-09-15 08:02 by C79jjtjAKjEn
[考研] 售SCI一区T0P文章，我:8.O.55.1.O54,科目全,可伽急 +4	s3fFTmArrBt6 2026-09-14	4/200	2026-09-15 07:50 by C79jjtjAKjEn
[教师之家] 售SCI一区T0P文章，我:8O.55.1.O.54,科目全,可伽急 +4	6F5UbRU2I5hL 2026-09-14	4/200	2026-09-15 07:50 by C79jjtjAKjEn
[教师之家] 售SCI一区文章，我:8O5.5.1.O5.4,科目全,可伽急 +3	s3fFTmArrBt6 2026-09-14	3/150	2026-09-15 07:46 by C79jjtjAKjEn
[博后之家] 售SCI一区T0P文章，我:8.O55.1.O.54,科目全,可十急 +3	s3fFTmArrBt6 2026-09-14	3/150	2026-09-15 07:34 by C79jjtjAKjEn
[教师之家] 售SCI一区文章，我:8.O.551.O.5.4,科目全,可伽急 +4	s3fFTmArrBt6 2026-09-13	4/200	2026-09-15 07:02 by 5BDX0d0WFp7t
[教师之家] 售SCI一区文章，我:8.O.55.1.O.54,科目齐全,可伽急 +4	s3fFTmArrBt6 2026-09-13	4/200	2026-09-15 06:50 by 5BDX0d0WFp7t
[公派出国] 售SCI文章，我:8O.5.5.1O.54,科目全,可十急 +3	s3fFTmArrBt6 2026-09-13	5/250	2026-09-15 06:38 by 5BDX0d0WFp7t
[考研] 售SCI一区T0P文章，我:8.O.55.1.O.5.4,科目全,可+急 +4	LwdutQ8HoqWP 2026-09-13	4/200	2026-09-15 06:14 by 5BDX0d0WFp7t
[找工作] 售SCI一区T0P文章，我:8.O.55.1.O54,科目全,可伽急 +3	3n8v2C8RimXI 2026-09-13	4/200	2026-09-15 06:01 by 5BDX0d0WFp7t
[找工作] 售SCI一区T0P文章，我:8.O.55.1.O.5.4,科目全,可+急 +6	QUjhNVAcOSff 2026-09-13	7/350	2026-09-15 05:22 by 5BDX0d0WFp7t
[硕博家园] 售SCI一区文章，我:8.O.551.O.5.4,科目全,可伽急 +3	s3fFTmArrBt6 2026-09-13	5/250	2026-09-14 23:13 by vZfe6xYu34yj
[考研] 售SCI文章，我:8O5.5.1.O.54,科目齐全,可+急 +5	LwdutQ8HoqWP 2026-09-13	5/250	2026-09-14 22:25 by vZfe6xYu34yj
[基金申请] 求教各位大神：2026教育部人文社科青年基金项目何时公示呀？ +5	云宴山人 2026-09-10	7/350	2026-09-14 12:11 by ecnu2013