Section RELATIVISTIC

• parameters needed and setup for relativistic calculations

• Section path: CP2K_INPUT / FORCE_EVAL / DFT / RELATIVISTIC

• This section cannot be repeated.

• Subsections

  • none

• Keywords

  • DKH_ORDER
  • METHOD
  • POTENTIAL
  • TRANSFORMATION
  • ZORA_TYPE
  • Z_CUTOFF

• Keyword descriptions

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

  METHOD
  	METHOD {Keyword}
  	type of relativistic correction used
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: NONE
  	List of valid keywords: DKH Use Douglas-Kroll-Hess method NONE Use no relativistic correction ZORA Use ZORA method

  POTENTIAL
  	POTENTIAL {Keyword}
  	External potential used in DKH transformation, full 1/r or erfc(r)/r
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: ERFC
  	List of valid keywords: ERFC Without description, yet. FULL Without description, yet.

  TRANSFORMATION
  	TRANSFORMATION {Keyword}
  	Type of DKH transformation
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: ATOM
  	List of valid keywords: ATOM Use atomic blocks FULL Use full matrix transformation MOLECULE Use transformation blocked by molecule

  ZORA_TYPE
  	ZORA_TYPE {Keyword}
  	Type of ZORA method to be used
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: FULL
  	List of valid keywords: FULL Full ZORA method (not implemented) MP ZORA with atomic model potential SCMP Scaled ZORA with atomic model potential

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