The CP2K project : input section CENTER

Section CENTER

Index of all sections. This section is located at __ROOT__%FORCE_EVAL%DFT%SCRF%SPHERE%CENTER.

Defines the center of the sphere. This section can not be repeated and can not be optional.

Subsections

None

Section keywords

Keyword descriptions

XYZ
XYZ
Coordinates of the center of the sphere
This optional keyword expects precisely 3 reals. Default unit: [angstrom].
ATOM_LIST
ATOM_LIST ..
Defines a list of atoms to define the center of the sphere
This optional keyword expects a list of integers
WEIGHT
WEIGHT (UNIT|MASS)
Defines the weight used to define the center of the sphere (if ATOM_LIST is provided)
This optional keyword expects a keyword. Default value: UNIT
valid keywords: UNIT, MASS
FIXED
FIXED
Specify if the center of the sphere should be fixed or allowed to move
This optional keyword expects a logical. Default value: T


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