Section PARAMETER

• Information on where to find DFTB parameters

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

• This section cannot be repeated.

• Subsections

  • none

• Keywords

  • PARAM_FILE_NAME
  • PARAM_FILE_PATH
  • SK_FILE
  • UFF_FORCE_FIELD

• Keyword descriptions

  PARAM_FILE_NAME
  	PARAM_FILE_NAME {Word}
  	Specify file that contains the names of Slater-Koster tables: A plain text file, each line has the format "ATOM1 ATOM2 filename.spl".
  	This keyword cannot be repeated and it expects precisely one word.

  PARAM_FILE_PATH
  	PARAM_FILE_PATH {Word}
  	Specify the directory with the DFTB parameter files. Used in combination with the filenames specified in the file given in PARAM_FILE_NAME.
  	This keyword cannot be repeated and it expects precisely one word.
  	Default value: ./

  SK_FILE
  	SK_FILE {Word} {Word} {Word}
  	Define parameter file for atom pair
  	This keyword can be repeated and it expects precisely 3 words.

  UFF_FORCE_FIELD
  	UFF_FORCE_FIELD {Word}
  	Name of file with UFF parameters that will be used for the dispersion correction. Needs to be specified when DISPERSION==.TRUE., otherwise cp2k crashes with a Segmentation Fault.
  	This keyword cannot be repeated and it expects precisely one word.