
zx-sdu
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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!
zx-sdu created new topic The coordinate system of the output file in node line calculations.
2019-08-11 09:51:47
Dear all,
Recently, i perform the <span style="color: #ff0000;">Find nodes calculations</span> 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.
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