Section COORD

• The coordinates for simple systems (like the QM ones) xyz format by default. More complex systems should be given with an external pdb file.

• Section path: CP2K_INPUT / FORCE_EVAL / SUBSYS / COORD

• This section cannot be repeated and cannot be optional.

• Subsections

  • none

• Keywords

  • DEFAULT_KEYWORD
  • SCALED
  • UNIT

• Keyword descriptions

  DEFAULT_KEYWORD
  	H 0.7 0.3 0.3
  	ATOM_KIND X Y Z <MOLNAME>. MOLNAME is optional. If not provided the molecule name is internally created. All other fields after MOLNAME are simply ignored.
  	This optional keyword can be repeated and it expects precisely one string.

  SCALED
  	SCALED F
  	Specify if the coordinateds in input are scaled.
  	This optional keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

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