CORE_COORD

The core coordinates for the shell-model potentials xyz format with an additional column for the index of the corresponding particle [Edit on GitHub]

Keywords

• DEFAULT_KEYWORD

• SCALED

• UNIT

Keyword descriptions

DEFAULT_KEYWORD

Type: string
Repeatable: yes
Usage: {{String} {Real} {Real} {Real} {Integer}}

Description: The core particle coordinates in the format:

ATOMIC_KIND  X Y Z  ATOMIC_INDEX

The ATOMIC_INDEX refers to the atom the core particle belongs to. [Edit on GitHub]

SCALED

Type: logical
Default: F
Lone keyword: T
Usage: SCALED F

Description: Specify if the coordinates in input are scaled. When true, the coordinates are given in multiples of the lattice vectors. [Edit on GitHub]

UNIT

Type: string
Default: angstrom
Usage: UNIT angstrom

Description: Specify the unit of measurement for the coordinates in inputAll available CP2K units can be used. [Edit on GitHub]