Section COORD

• The coordinates for simple systems (like small QM cells) are specified here by default using explicit XYZ coordinates. More complex systems should be given via an external coordinate file in the SUBSYS%TOPOLOGY section.

• Section path: CP2K_INPUT / FORCE_EVAL / SUBSYS / COORD

• This section cannot be repeated.

• Subsections

  • none

• Keywords

  • DEFAULT_KEYWORD
  • SCALED
  • UNIT

• Keyword descriptions

  DEFAULT_KEYWORD
  	{{String} {Real} {Real} {Real} {String}}
  	The atomic coordinates in the format: ATOMIC_KIND X Y Z MOLNAME The MOLNAME is optional. If not provided the molecule name is internally created. All other fields after MOLNAME are simply ignored.
  	This keyword can be repeated and it expects precisely one string.

  SCALED
  	SCALED {Logical}
  	Specify if the coordinates in input are scaled. When true, the coordinates are given in multiples of the lattice vectors.
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  UNIT
  	UNIT {Word}
  	Specify the unit of measurement for the coordinates in inputAll available CP2K units can be used.
  	This keyword cannot be repeated and it expects precisely one word.
  	Default value: angstrom