SHELL_COORD

The shell 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: string

Keyword can be repeated.

Usage: {{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. [Edit on GitHub]

SCALED: logical = F 

Lone keyword: T

Usage: SCALED F

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

UNIT: string = angstrom 

Usage: UNIT angstrom

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