next up previous contents
Next: Number of bands Up: Advanced plane wave code Previous: Diagonalization   Contents

Kpoint grid

Specify

number_kpoints 0

to have the kpoints generated, or use a positive integer number, and the corresponding number of kpoints will be read from the file KPOINTS, which must be in the current working directory.

Default: number_kpoints 0

As a special hack, you can specify the number of kpoints to be negative. This will also generate kpoints, but will NOT REDUCE THEM:

Default: number_kpoints -1

Implemented is a k-point generation scheme a la Monkhorst-Pack. The parameters are k_grid, followed by 3 integers, which give the number of grid points along the 3 reciprocal lattice vectors for the unreduced k-points. An entry called k_grid_shift followed by three real numbers allows to shift the k-grid.

Example:

k_grid 4 4 6
k_grid_shift 0.5 0.5 0.5

Shifts the 4x4x6 grid by 1/2,1/2,1/2 (of one grid cell)

Default: k_grid 1 1 1
k_grid_shift 0 0 0



Jonathan Yates 2001-05-10