Section R_LDOS

• Controls the printing of local PDOS, projected on 3D volume in real space, the volume is defined in terms of position with respect to atoms in the lists

• Section path: CP2K_INPUT / FORCE_EVAL / DFT / PRINT / PDOS / R_LDOS

• This section can be repeated and cannot be optional.

• Subsections

  • none

• Keywords

  • ERANGE
  • LIST
  • XRANGE
  • YRANGE
  • ZRANGE

• Keyword descriptions

  ERANGE
  	ERANGE -1.0 1.0
  	only project states with the eigenvalues in the given interval. Default is all states.
  	This optional keyword cannot be repeated and it expects precisely 2 reals.
  	Default unit: [hartree]

  LIST
  	LIST {INTEGER} {INTEGER} .. {INTEGER}
  	Specifies a list of indexes of atoms used to define the real space volume
  	This required keyword can be repeated and it expects a list of integers.

  XRANGE
  	XRANGE -10.0 10.0
  	range of positions in Cartesian direction x: all grid points within this range from at least one atom of the list are considered
  	This optional keyword cannot be repeated and it expects precisely 2 reals.
  	Default unit: [angstrom]

  YRANGE
  	YRANGE -10.0 10.0
  	range of positions in Cartesian direction y: all grid points within this range from at least one atom of the list are considered
  	This optional keyword cannot be repeated and it expects precisely 2 reals.
  	Default unit: [angstrom]

  ZRANGE
  	ZRANGE -10.0 10.0
  	range of positions in Cartesian direction z: all grid points within this range from at least one atom of the list are considered
  	This optional keyword cannot be repeated and it expects precisely 2 reals.
  	Default unit: [angstrom]