Section PARAMETER

• Information on where to find DFTB parameters

• Section path: CP2K_INPUT / FORCE_EVAL / DFT / QS / DFTB / PARAMETER

• This section cannot be repeated and can be optional.

• Subsections

  • none

• Keywords

  • PARAM_FILE_NAME
  • PARAM_FILE_PATH
  • SK_FILE
  • UFF_FORCE_FIELD

• Keyword descriptions

  PARAM_FILE_NAME
  	PARAM_FILE_NAME FILENAME
  	Specify file that contains the SK_FILE names
  	This optional keyword cannot be repeated and it expects precisely one word.

  PARAM_FILE_PATH
  	PARAM_FILE_PATH PATHNAME
  	Specify the directory with the DFTB parameter files
  	This optional keyword cannot be repeated and it expects precisely one word.
  	Default value: ./

  SK_FILE
  	SK_FILE A1 A2 FILENAME
  	Define parameter file for atom pair
  	This optional keyword can be repeated and it expects precisely 3 words.

  UFF_FORCE_FIELD
  	UFF_FORCE_FIELD FILENAME
  	Name of file with UFF parameters
  	This optional keyword cannot be repeated and it expects precisely one word.