Section ATOM_PARAMETER

• Section used to specify a atom parameter set for xTB calclulations.  [Edit on GitHub]

• 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  [Edit on GitHub]
  	This keyword can be repeated and it expects precisely one string.