zx-sdu
zx-sdu created new topic Find nodes calculations.
2019-09-11 06:57:47
Dear WT development team and all users, Recently i used Find Nodes calculations in the WannierTools to find all the nodes in the first BZ, the results fits well with my band structure. But when i want to find whether some open nodal arcs near the boundary of the first BZ are exactly  closed or open, i find the output always show the nodes of the first BZ no matter how i enlarge the parameter in the KCUBE_BULKof of the input file. For example, my expected output is the localized 3D nodal lines in the Fig. 5(c) of the paper "<a href="https://journals.aps.org/prmaterials/abstract/10.1103/PhysRevMaterials.2.014202">Topological Dirac nodal-net fermions in AlB2-type TiB2 and ZrB2</a>". I wonder how to get the full nodal lines at the boundary of first BZ. I'am looking forward to everyone's suggestions. Thank you very much!
Please sign up or sign in to like or write comments on this post.
Comments
Dear all, Recently, i perform the &lt;span style="color: #ff0000;"&gt;Find nodes calculations&lt;/span&gt; of the examples by Wanniertools. The output  file contains two sets of kpoints (labeled by (kx, ky, kz), (k1, k2, k3)), which is shown as follows : # local minimal position and the related energy gap # kx                  ky                kz                gap           E             k1                k2               k3 0.219436 -0.045611 -0.000001 0.000000 0.056688 0.121432 -0.045363 -0.000003 -0.219515 -0.045063 -0.000001 0.000000 0.056461 -0.121476 -0.044818 -0.000002 Considering that Wanniertools seems to rotate the coordinate system of the POSCAR when performing calculations, i am confused about the  coordinate systems of the output kpoints. I need to plot these points in the  reciprocal Brillouin-zone produced by POSCAR , Did the (kx, ky,  kz) or (k1, k2, k3) corresponds to the  cartesian coordinates of the reciprocal Brillouin-zone of the POSCAR.
Please sign up or sign in to like or write comments on this post.
Comments
Visiting: 64,729 views