Section ATOM_PARAMETER

• Section used to specify a atom parameter set for xTB calclulations.

• Section path: CP2K_INPUT / FORCE_EVAL / DFT / QS / XTB / ATOM_PARAMETER

• This section can be repeated.

• Subsections

  • none

• Keywords

  • DEFAULT_KEYWORD

• Keyword descriptions

  DEFAULT_KEYWORD
  	xTB atom parameters in standard format Element symbol eta gamma alpha Zeff label kpoly kappa Hen zeta nshell repeat the following block of lines) label kpoly kappa Hen zeta
  	This keyword can be repeated and it expects precisely one string.