COORD

The coordinates for simple systems (like small QM cells) are specified here by default using explicit XYZ coordinates. Simple products and fractions combined with functions of a single number can be used like 2/3, 0.3*COS(60) or -SQRT(3)/2. More complex systems should be given via an external coordinate file in the SUBSYS%TOPOLOGY section. [Edit on GitHub]

Keywords

• DEFAULT_KEYWORD

• SCALED

• UNIT

Keyword descriptions

DEFAULT_KEYWORD: string

Keyword can be repeated.

Usage: {{String} {Real} {Real} {Real} {String}}

The atomic coordinates in the format:

ATOMIC_KIND  X Y Z  MOLNAME

The MOLNAME is optional. If not provided the molecule name is internally created. All other fields after MOLNAME are simply ignored. [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]