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
  • 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-06

  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. Value=-1 (minimum number of processes). Value=0 (maximum number of 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.
  	This keyword cannot be repeated and it expects a list of words.

  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.

  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).