bug of Brillouin Zone Viewer and Brillouin Zone rout ?

[Roc]

Dear Sir,

When I follow the work (PHYSICAL REVIEW B95 , 024505 (2017), for the x3 structure(Fig. 1b),  I can not find the right Brillouin Zone rout  by VNL,  and not  calculate its band structures(Fig. 2b).  The attachment is my unit cell structure of x3.   I want to know whether  there is  a problem for my structure or bug in the VNL ?

Thank you very much.

[Petr Khomyakov]

Your crystal structure is triclinic, and it seems that you have discovered a bug in the Band structure analysis object for the triclinic lattice. I will file a bug report about it.

As a work-around, you may have look at the Forum discussion on how to set the symmetry points and lines in QuantumATK manually by modifying the python script, see https://quantumwise.com/forum/index.php?topic=2096.msg9939#msg9939. So, you have to choose the same special points in the Brillouin zone as used in the paper you have mentioned in your post.

It might be that the following paper could also be helpful to you to set the special points, Computational Materials Science 49 (2010) 299–312.