Section KPOINTS

• Sets up the kpoints.

• Section path: CP2K_INPUT / FORCE_EVAL / DFT / KPOINTS

• This section cannot be repeated.

• Subsections

  • none

• Keywords

  • EPS_GEO
  • FULL_GRID
  • KPOINT
  • PARALLEL_GROUP_SIZE
  • SCHEME
  • SYMMETRY
  • UNITS
  • VERBOSE
  • WAVEFUNCTIONS

• Keyword descriptions

  EPS_GEO
  	EPS_GEO {Real}
  	Accuracy in symmetry determination.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-006

  FULL_GRID
  	FULL_GRID {Logical}
  	Use full non-reduced kpoint grid.
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  KPOINT
  	KPOINT {Real} {Real} {Real} {Real}
  	Specify kpoint coordinates and weight.
  	This keyword can be repeated and it expects precisely 4 reals.

  PARALLEL_GROUP_SIZE
  	PARALLEL_GROUP_SIZE {Integer}
  	Number of processors to be used for a single kpoint. This number must divide the total number of processes. The number of groups must divide the total number of kpoints. Value=-1 (smallest possible number of processes per group, satisfying the constraints). Value=0 (all processes). Value=n (exactly n processes).
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: -1

  SCHEME
  	SCHEME {Word} ...
  	Kpoint scheme to be used. Available options: NONE, GAMMA, MONKHORST-PACK, MACDONALD, and GENERAL. For MONKHORST-PACK and MACDONALD the number of k points in all 3 dimensions has to be supplied along with the keyword. E.g. MONKHORST-PACK 12 12 8.
  	This keyword cannot be repeated and it expects a list of words.
  	This keyword cites the following references: [MacDonald1978] [Monkhorst1976]

  SYMMETRY
  	SYMMETRY {Logical}
  	Use symmetry to reduce the number of kpoints.
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  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

  VERBOSE
  	VERBOSE {Logical}
  	Verbose output information.
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  WAVEFUNCTIONS
  	WAVEFUNCTIONS {Keyword}
  	Use real/complex wavefunctions if possible.
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: COMPLEX
  	List of valid keywords: COMPLEX Use complex wavefunctions (default). REAL Use real wavefunctions (if possible by kpoints specified).