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happyzyf

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专业: 凝聚态物性 II ：电子结构

[求助] 利用wannier90计算能带报错已有1人参与

我最近在重复Quantum Spin Hall Effect and Tunable Spin Transport in AsGraphane这个工作。尝试利用wannier90计算能带，结果出现如下错误，麻烦有了解的亲们帮忙解答下，多谢多谢！

Wannier90: Execution started on 13Oct2017 at 18:26:29
Exiting.......
param_get_projections: Fewer projections defined than the number of Wannier functions requested

wannier.win文件内容如下：

num_wann = 84  ! set to NBANDS by VASP

use_bloch_phases = T

spinors = .true.

begin unit_cell_cart
   4.4650002    0.0000000    0.0000000
-2.1303999    3.6899609    0.0000000
   0.0000000    0.0000000 20.0000000
end unit_cell_cart

begin atoms_cart
As    2.2896431    1.2394232    7.4399468
As    0.0716488    2.4294337    7.4393571
C    -2.1252940    3.6837935    5.2769107
C       0.0727607    2.4513883    5.3460260
C       2.2738992    1.2254516    5.3464796
C       3.7482614    1.2381595    4.8638817
C    -0.6324907    3.6893908    4.8723023
C       1.5494118    2.4503224    4.8678777
H    -2.1242769    3.6827613    6.3842918
H       1.5459225    0.0025627    3.7586418
H       1.5183513    2.4089817    3.7544287
H       3.7193779    1.2831894    3.7508471
end atoms_cart

dis_num_iter =1000

dis_win_min = -2.0
dis_win_max =  6.0
dis_froz_min = -1.0
dis_froz_max = 2.0

begin projections
#Bi : px;py;pz
As : px;py;pz
end projections

# Bandstructure plot
restart       =  plot
bands_plot    =  true
begin kpoint_path
G 0.00000  0.00000 0.0000 Z 0.50000  0.00000 0.0000
Z 0.50000  0.00000 0.0000 F 0.33333  0.33333 0.0000
K 0.33333  0.33333 0.0000 G 0.00000  0.00000 0.0000
end kpoint_path
bands_num_points 30
bands_plot_format gnuplot xmgrace

mp_grid = 10 10    1

begin kpoints
   0.000000000000    0.000000000000    0.000000000000
   0.100000000000    0.000000000000    0.000000000000
   0.200000000000    0.000000000000    0.000000000000
   0.300000000000    0.000000000000    0.000000000000
   0.400000000000    0.000000000000    0.000000000000
   0.500000000000    0.000000000000    0.000000000000
   -0.400000000000    -0.000000000000    0.000000000000
   -0.300000000000    -0.000000000000    0.000000000000
   -0.200000000000    -0.000000000000    0.000000000000
   -0.100000000000    -0.000000000000    0.000000000000
   0.000000000000    0.100000000000    0.000000000000
   0.100000000000    0.100000000000    0.000000000000
   0.200000000000    0.100000000000    0.000000000000
   0.300000000000    0.100000000000    0.000000000000
   0.400000000000    0.100000000000    0.000000000000
   0.500000000000    0.100000000000    0.000000000000
   -0.400000000000    0.100000000000    0.000000000000
   -0.300000000000    0.100000000000    0.000000000000
   -0.200000000000    0.100000000000    0.000000000000
   -0.100000000000    0.100000000000    0.000000000000
   0.000000000000    0.200000000000    0.000000000000
   0.100000000000    0.200000000000    0.000000000000
   0.200000000000    0.200000000000    0.000000000000
   0.300000000000    0.200000000000    0.000000000000
   0.400000000000    0.200000000000    0.000000000000
   0.500000000000    0.200000000000    0.000000000000
   -0.400000000000    0.200000000000    0.000000000000
   -0.300000000000    0.200000000000    0.000000000000
   -0.200000000000    0.200000000000    0.000000000000
   -0.100000000000    0.200000000000    0.000000000000
   0.000000000000    0.300000000000    0.000000000000
   0.100000000000    0.300000000000    0.000000000000
   0.200000000000    0.300000000000    0.000000000000
   0.300000000000    0.300000000000    0.000000000000
   0.400000000000    0.300000000000    0.000000000000
   0.500000000000    0.300000000000    0.000000000000
   -0.400000000000    0.300000000000    0.000000000000
   -0.300000000000    0.300000000000    0.000000000000
   -0.200000000000    0.300000000000    0.000000000000
   -0.100000000000    0.300000000000    0.000000000000
   0.000000000000    0.400000000000    0.000000000000
   0.100000000000    0.400000000000    0.000000000000
   0.200000000000    0.400000000000    0.000000000000
   0.300000000000    0.400000000000    0.000000000000
   0.400000000000    0.400000000000    0.000000000000
   0.500000000000    0.400000000000    0.000000000000
   -0.400000000000    0.400000000000    0.000000000000
   -0.300000000000    0.400000000000    0.000000000000
   -0.200000000000    0.400000000000    0.000000000000
   -0.100000000000    0.400000000000    0.000000000000
   0.000000000000    0.500000000000    0.000000000000
   0.100000000000    0.500000000000    0.000000000000
   0.200000000000    0.500000000000    0.000000000000
   0.300000000000    0.500000000000    0.000000000000
   0.400000000000    0.500000000000    0.000000000000
   0.500000000000    0.500000000000    0.000000000000
   -0.400000000000    0.500000000000    0.000000000000
   -0.300000000000    0.500000000000    0.000000000000
   -0.200000000000    0.500000000000    0.000000000000
   -0.100000000000    0.500000000000    0.000000000000
   0.000000000000    -0.400000000000    0.000000000000
   0.100000000000    -0.400000000000    0.000000000000
   0.200000000000    -0.400000000000    0.000000000000
   0.300000000000    -0.400000000000    0.000000000000
   0.400000000000    -0.400000000000    0.000000000000
   0.500000000000    -0.400000000000    0.000000000000
   -0.400000000000    -0.400000000000    0.000000000000
   -0.300000000000    -0.400000000000    0.000000000000
   -0.200000000000    -0.400000000000    0.000000000000
   -0.100000000000    -0.400000000000    0.000000000000
   0.000000000000    -0.300000000000    0.000000000000
   0.100000000000    -0.300000000000    0.000000000000
   0.200000000000    -0.300000000000    0.000000000000
   0.300000000000    -0.300000000000    0.000000000000
   0.400000000000    -0.300000000000    0.000000000000
   0.500000000000    -0.300000000000    0.000000000000
   -0.400000000000    -0.300000000000    0.000000000000
   -0.300000000000    -0.300000000000    0.000000000000
   -0.200000000000    -0.300000000000    0.000000000000
   -0.100000000000    -0.300000000000    0.000000000000
   0.000000000000    -0.200000000000    0.000000000000
   0.100000000000    -0.200000000000    0.000000000000
   0.200000000000    -0.200000000000    0.000000000000
   0.300000000000    -0.200000000000    0.000000000000
   0.400000000000    -0.200000000000    0.000000000000
   0.500000000000    -0.200000000000    0.000000000000
   -0.400000000000    -0.200000000000    0.000000000000
   -0.300000000000    -0.200000000000    0.000000000000
   -0.200000000000    -0.200000000000    0.000000000000
   -0.100000000000    -0.200000000000    0.000000000000
   0.000000000000    -0.100000000000    0.000000000000
   0.100000000000    -0.100000000000    0.000000000000
   0.200000000000    -0.100000000000    0.000000000000
   0.300000000000    -0.100000000000    0.000000000000
   0.400000000000    -0.100000000000    0.000000000000
   0.500000000000    -0.100000000000    0.000000000000
   -0.400000000000    -0.100000000000    0.000000000000
   -0.300000000000    -0.100000000000    0.000000000000
   -0.200000000000    -0.100000000000    0.000000000000
   -0.100000000000    -0.100000000000    0.000000000000
end kpoints

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1楼 2017-10-13 18:51:09

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

浴雪飘零_

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【答案】应助回帖

您好，关于您的问题报错信息说是您定义的投影子的数量（Fewer projections defined than the number of Wannier functions requested），您的num_wann = 84，然后初始投影子As : px;py;pz，显然不符合规则，应该是你定义的初始投影子数量与WF数量一致，如果想解决的话，手册中提到一个捷径设置成Begin Projections
random
As：px；py；pz
End Projections，希望对您所帮助

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