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

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

Description: 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

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.

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