Section SLAB_SAMPLING

• Specifies the parameter for sampling the RESP fitting points for slab-like periodic systems, i.e. systems that involve surfaces. This section can only be used with periodic Poisson solver and cell. To see, which grid points were used, switch on COORD_FIT_POINTS in the PRINT section.

• Section path: CP2K_INPUT / FORCE_EVAL / PROPERTIES / RESP / SLAB_SAMPLING

• This section can be repeated.

• Subsections

  • none

• Keywords

  • ATOM_LIST
  • LENGTH
  • RANGE
  • SURF_DIRECTION

• Keyword descriptions

  ATOM_LIST
  	ATOM_LIST {Integer} ... or a range {Integer}..{Integer}
  	Specifies the list of indexes of atoms used to define the region for the RESP fitting. The list should contain indexes of atoms of the first surface layer.
  	This keyword can be repeated and it expects a list of integers.

  LENGTH
  	LENGTH {Real}
  	Length of the sampling box, i.e. a box of this length and the height specified by RANGE is defined above each surface atom given in ATOM_LIST. The grid points in the boxes are accepted as fitting point. Should be in the range of the nearest neighbour distance (a bit larger to be on the safe side). Allows for a refined sampling of grid points in case of corrugated surfaces.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 3.00000000E+000
  	Default unit: [angstrom]

  RANGE
  	RANGE {Real} {Real}
  	Range where the fitting points are sampled. A range of 3 to 5 Angstroms means that the fitting points are sampled in the region of 3 to 5 Angstroms above the surface which is defined by atom indexes given in ATOM_LIST.
  	This keyword cannot be repeated and it expects precisely 2 reals.
  	Default unit: [angstrom]

  SURF_DIRECTION
  	SURF_DIRECTION {Keyword}
  	Specifies what above the surface means. Defines the direction.
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: Z
  	List of valid keywords: -X surface layers are piled up in -x-direction -Y surface layers are piled up in -y-direction -Z surface layers are piled up in -z-direction X surface layers are piled up in x-direction Y surface layers are piled up in y-direction Z surface layers are piled up in z-direction