KPointsGrid

KPointsGrid

Section Mesh::KPoints
Type block
Default $\backslash Gamma$-point only

When this block is given (and the KPoints block is not present), k-points are distributed in a uniform grid, according to a modified version of the Monkhorst-Pack scheme. For the original MP scheme, see James D. Pack and Hendrik J. Monkhorst, Phys. Rev. B 13, 5188 (1976) and Phys. Rev. B 16, 1748 (1977).

The first row of the block is a set of integers defining the number of k-points to be used along each direction in reciprocal space. The numbers refer to the whole Brillouin zone, and the actual number of k-points is usually reduced exploiting the symmetries of the system. By default the grid will always include the $\Gamma$-point. Optional rows can be added to specify multiple shifts in the k-points (between 0.0 and 1.0), in units of the Brillouin zone divided by the number in the first row. The number of columns should be equal to Dimensions, but the grid and shift numbers should be 1 and zero in finite directions.

For example, the following input samples the BZ with 100 points in the xy-plane of reciprocal space:

%KPointsGrid
  10 | 10 | 1
%

 gamma_only_ = (parse_block(namespace, 'KPointsGrid', blk) /= 0)