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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
 40  ! 40 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
 40  ! 40 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. 6.15, 9.3).

Here is another example file for hexagonal structures:

k-points along high symmetry lines for hexagonal str.
 40
line
rec
0.000    0.000    0.500  ! A
0.000    0.000    0.000  ! Gamma

0.000    0.000    0.000  ! Gamma 
0.500    0.000    0.000  ! M

0.500    0.000    0.000  ! M
0.333333 0.333333 0.000  ! K

0.333333 0.333333 0.000  ! K
0.000    0.000    0.000  ! Gamma



N.B. Requests for support are to be addressed to: vasp.materialphysik@univie.ac.at