Section RELATIVISTIC

• parameters needed and setup for relativistic calculations

• Section path: CP2K_INPUT / FORCE_EVAL / DFT / RELATIVISTIC

• This section cannot be repeated and can be optional.

• Subsections

  • none

• Keywords

  • DKH_ORDER
  • METHOD
  • POTENTIAL
  • TRANSFORMATION
  • Z_CUTOFF

• Keyword descriptions

  DKH_ORDER
  	DKH_ORDER 2
  	The order of the DKH transformation
  	This optional keyword cannot be repeated and it expects precisely one integer.
  	Default value: 2

  METHOD
  	METHOD DKH
  	type of relativistic correction used
  	This optional keyword cannot be repeated and it expects precisely one keyword.
  	Default value: NONE
  	List of valid keywords: DKH NONE

  POTENTIAL
  	POTENTIAL {FULL,ERFC}
  	External potential used in DKH transformation, full 1/r or erfc(r)/r
  	This optional keyword cannot be repeated and it expects precisely one keyword.
  	Default value: ERFC
  	List of valid keywords: ERFC FULL

  TRANSFORMATION
  	TRANSFORMATION FULL
  	type of DKH transformation, full: use full matrix transformation, molecule: use transformation blocked by molecule, atom: use atomic blocks
  	This optional keyword cannot be repeated and it expects precisely one keyword.
  	Default value: FULL
  	List of valid keywords: ATOM FULL MOLECULE

  Z_CUTOFF
  	Z_CUTOFF 50
  	The minimal atomic number considered for atom transformation
  	This optional keyword cannot be repeated and it expects precisely one integer.
  	Default value: 1