The coordinate system of the output file in node line calculations

[zx-sdu]

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.

[Brook]

Dear zx-sdu,

 

Yes, exactly.

 

(kx, ky, kz) is the cartesian coordinates.

(k1, k2, k3) is the fractional coordinates corresponding to three reciprocal lattice vectors which can be obtained with the LATTICE card.

 

For the surface state calculation, the coordinate of the surface BZ is rotated. But not for the bulk band or FindNodes_calc et al.

[zx-sdu]

Thank you for clarifying my confusion and your prompt reply. I have completed my recent work, which  is indeed consistent the POSCAR.

[Author]

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