Section KPOINT_SET

• Specifies a k-point line to be calculated.

• Section path: CP2K_INPUT / FORCE_EVAL / DFT / KPOINTS / BAND_STRUCTURE / KPOINT_SET

• This section can be repeated.

• Subsections

  • none

• Keywords

  • NPOINTS
  • SPECIAL_POINT
  • UNITS

• Keyword descriptions

  NPOINTS
  	NPOINTS {Integer}
  	Number of k-points along the line.
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 0

  SPECIAL_POINT
  	SPECIAL_POINT {Real} {Real} {Real}
  	Coordinates of a special k-point
  	This keyword can be repeated and it expects precisely 3 reals.

  UNITS
  	UNITS {Word}
  	Special k-points are defined either in units of reciprocal lattice vectors or in Cartesian coordinates in uints of 2Pi/len. B_VECTOR: in multiples of the reciprocal lattice vectors (b). CART_ANGSTROM: In units of 2*Pi/Angstrom. CART_BOHR: In units of 2*Pi/Bohr.
  	This keyword cannot be repeated and it expects precisely one word.
  	Default value: B_VECTOR