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

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

Description: 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.

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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.

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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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