Section SHELL_COORD

• The shell coordinates for the shell-model potentials xyz format with an additional column for the index of the corresponding particle

• Section path: CP2K_INPUT / FORCE_EVAL / SUBSYS / SHELL_COORD

• This section cannot be repeated.

• Subsections

  • none

• Keywords

  • DEFAULT_KEYWORD
  • SCALED
  • UNIT

• Keyword descriptions

  DEFAULT_KEYWORD
  	{{String} {Real} {Real} {Real} {Integer}}
  	The shell particle coordinates in the format: ATOMIC_KIND X Y Z ATOMIC_INDEX The ATOMIC_INDEX refers to the atom the shell particle belongs to.
  	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