vaspkit可视化KPATH出错

陶豫

大家好，我试图用vaspkit的功能 309) Visualize K-Path in First Brillouin Zone 可视化KPATH时出错，报错信息为：

1. Traceback (most recent call last):
   
2.   File "/nfs-share/home/2001110394/vaspkit.1.3.3/utilities/vbz.py", line 221, in <module>
   
3.     visualize_BZ_matplotlib(bz,reciprocal_lattice_vectors,kpts,klabels,kpaths)
   
4.   File "/nfs-share/home/2001110394/vaspkit.1.3.3/utilities/vbz.py", line 198, in visualize_BZ_matplotlib
   
5.     ax.set_box_aspect([1,1,1])
   

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AttributeError: 'Axes3DSubplot' object has no attribute 'set_box_aspect'
相关输入文件如下：

POSCAR

1. C1 H7 Br3 N2 Pb1
   
2. 1.0
   
3.         5.9509000778         0.0000000000         0.0000000000
   
4.         0.0000000000        11.7903003693         0.0000000000
   
5.        -0.4967546246         0.0000000000        11.8029513575
   
6.    Pb   Br    C    N    H
   
7.     4   12    4    8   28
   
8. Direct
   
9.   (Atom positions omitted)

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KPATH.in（与KPOINTS文件内容相同）

1. K-Path Generated by VASPKIT.
   
2.    20
   
3. Line-Mode
   
4. Reciprocal
   
5.    0.0000000000   0.0000000000   0.5000000000     B
   
6.    0.0000000000   0.0000000000   0.0000000000     GAMMA
   
7. 
   
8.    0.0000000000   0.0000000000   0.0000000000     GAMMA
   
9.    0.0000000000   0.5000000000   0.0000000000     Z
   
10. 
    
11.   -0.5000000000   0.0000000000   0.0000000000     Y_2
    
12.    0.0000000000   0.0000000000   0.0000000000     GAMMA
    
13. 
    
14.    0.0000000000   0.0000000000   0.0000000000     GAMMA
    
15.   -0.5000000000   0.0000000000   0.5000000000     A
    

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系利用vaspkit自动生成之后只留下自己感兴趣的KPATH、删除其余KPATH得到的。

HIGH_SYMMETRY_POINTS

1. High-symmetry points (in fractional coordinates).
   
2.    0.00   0.00   0.00     GAMMA
   
3.    0.00   0.00   0.50     B
   
4.    0.00   0.50   0.00     Z
   
5.   -0.50   0.00   0.00     Y_2
   
6.   -0.50   0.00   0.50     A
   
7. 
   
8. 
   
9. If you use this module, please cite the following work:
   
10. [1] V. Wang, N. Xu, J.-C. Liu, G. Tang, W.-T. Geng, VASPKIT: A User-friendly Interface Facilitating High-throughput Computing and Analysis Using VASP Code, Computer Physics Communications 267, 108033 (2021).
    
11. [2] A. Togo and I. Tanaka, Spglib: a software library for crystal symmetry search, arXiv:1808.015900.
    
12. [3] Y. Hinuma, G. Pizzi, Y. Kumagai, F. Oba, I. Tanaka, Band structure diagram paths based on crystallography, Computational Materials Science 128, 140 (2017).
    

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请问如何解决？非常感谢！

vaspkit

可先可视化VASPKIT直接生成的KPATH.文件（未改动）排除操作问题，如果依然有错误可能是由于matplotlib版本过高导致的兼容问题，降低matplotlib试试，运行比如pip3 install matplotlib==3.3.4 -i https://pypi.tuna.tsinghua.edu.cn/simple。

陶豫

谢谢开发者，在他们的帮助下搞定了。
就是 matplotlib 版本问题。

1. pip install matplotlib==3.3.4
   

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之后就全好了。