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 and cannot be optional.

• Subsections

  • none

• Keywords

  • DEFAULT_KEYWORD
  • SCALED
  • UNIT

• Keyword descriptions

  DEFAULT_KEYWORD
  	AT_NAME RX RY RZ AT_INDEX
  	The shell coordinates in xyz format.
  	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