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Strings of k-points for bandstructure calculations

To generated ``strings'' of k-points connecting specific points of the Brillouin zone, the third line of the KPOINTS file must start with an ``L'' for line-mode:


k-points along high symmetry lines
 10  ! 10 intersections 
Line-mode
cart
  0   0   0   ! gamma
  0   0   1   ! X

  0   0   1   ! X
  0.5 0   1   ! W

  0.5 0   1   ! W
  0   0   1   ! gamma
VASP will generate 10 k-points, between the first and the second supplied point, 10 k-points between the third and the fourth, and another 10 points between the final two points. The coordinates of the k-points can be supplied in cartesian (4th line starts with c or k) or in reciprocal coordinates (4th line starts with r):

k-points along high symmetry lines
 10  ! 10 intersections 
Line-mode
rec
  0   0   0   ! gamma
  0.5 0.5 0   ! X

  0.5 0.5 0   ! X
  0.5 0.75 0.25  ! W

  0.5 0.75 0.25  ! W
  0   0   0   ! gamma
This particular mode is useful for the calculation of band-structures. When band structures are calculated, it is required to perform a fully selfconsistent calculations with a full k-point grid (see below) first, and to perform a non-selfconsistent calculation next (ICHARG=11, see Sec. 6.14, 9.3).



Georg Kresse
2007-03-01