The CP2K project : input section CORE_COORD

Section CORE_COORD

Index of all sections. This section is located at __ROOT__%FORCE_EVAL%SUBSYS%CORE_COORD.

The core coordinates for the shell-model potentials xyz format with an additional column for the index of the corresponding particle. This section can not be repeated and can not be optional.

Subsections

None

Section keywords

Keyword descriptions

_DEFAULT_KEYWORD_
at_name rx ry rz at_index
The core coordinates in xyz format.
This optional keyword expects a string, and may repeat
UNIT
UNIT angstrom
Specify the unit of measurement for the coordinates in inputAll available CP2K units can be used.
This optional keyword expects a word. Default value: angstrom
SCALED
SCALED F
Specify if the coordinateds in input are scaled.
This optional keyword expects a logical
This keyword behaves as a switch T . Default value: F


Back to the CP2K homepage or the latest version of this manual