Section QUADRUPOLES

• Specifies the quadrupoles of the particles.

• Section path: CP2K_INPUT / FORCE_EVAL / SUBSYS / MULTIPOLES / QUADRUPOLES

• This section cannot be repeated.

• Subsections

  • none

• Keywords

  • DEFAULT_KEYWORD

• Keyword descriptions

  DEFAULT_KEYWORD
  	{Real} {Real} {Real} {Real} {Real} {Real}
  	The quadrupole components for each atom in the format: Qxx Qxy Qxz Qyy Qyz Qzz
  	This keyword can be repeated and it expects precisely 6 reals.