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 ! gammaVASP 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 ! gammaThis 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).