Forums › Questions or bug reports › The coordinate system of the output file in node line calculations
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2019-08-11 at 9:51 AM #740
zx-sduParticipantDear 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 -0.000002Considering 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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2019-08-12 at 9:36 AM #741
BrookKeymasterDear 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.
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