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

  • COORDINATION_CUTOFF
  • D3_SCALING
  • DISPERSION_PARAMETER_FILE
  • DISPERSION_RADIUS
  • DISPERSION_TYPE
  • HB_SR_PARAM
  • PARAM_FILE_NAME
  • PARAM_FILE_PATH
  • SK_FILE
  • UFF_FORCE_FIELD

• Keyword descriptions

  COORDINATION_CUTOFF
  	COORDINATION_CUTOFF {Real}
  	Define cutoff for coordination number calculation
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-006

  D3_SCALING
  	D3_SCALING {Real} {Real} {Real}
  	Scaling parameters (s6,sr6,s8) for the D3 dispersion method,
  	This keyword cannot be repeated and it expects precisely 3 reals.
  	Default values: 0.00000000E+000 0.00000000E+000 0.00000000E+000

  DISPERSION_PARAMETER_FILE
  	DISPERSION_PARAMETER_FILE {Word}
  	Specify file that contains the atomic dispersion parameters for the D3 method
  	This keyword cannot be repeated and it expects precisely one word.

  DISPERSION_RADIUS
  	DISPERSION_RADIUS {Real}
  	Define radius of dispersion interaction
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.50000000E+001

  DISPERSION_TYPE
  	DISPERSION_TYPE {Keyword}
  	Use dispersion correction of the specified type. Dispersion correction has to be switched on in the DFTB section.
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: UFF
  	List of valid keywords: D3 Uses the Grimme D3 method (simplified) for a pair potential dispersion correction. UFF Uses the UFF force field for a pair potential dispersion correction.

  HB_SR_PARAM
  	HB_SR_PARAM {Real}
  	Uses a modified version for the GAMMA within the SCC-DFTB scheme, specifically tuned for hydrogen bonds. Specify the exponent used in the exponential.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 4.00000000E+000

  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.