WALLS

Enables Walls for the QM box. This can be used to avoid that QM atoms move out of the QM box. [Edit on GitHub]

Keywords

• K

• TYPE

• WALL_SKIN

Keyword descriptions

K

Type: real
Default: [internal_cp2k]
Usage: K

Description: Specify the value of the the force constant for the quadratic wall

[Edit on GitHub]

TYPE

Type: enum
Default: REFLECTIVE
Usage: TYPE REFLECTIVE

Description: Specifies the type of wall

Valid values:

• NONE No Wall around QM box

• REFLECTIVE Reflective Wall around QM box

• QUADRATIC Quadratic Wall around QM box

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WALL_SKIN

Type: real[3]
Default: 5.00000000E-001 5.00000000E-001 5.00000000E-001 [angstrom]
Usage: WALL_SKIN

Description: Specify the value of the skin of the Wall in each dimension. The wall’s effect is felt when atoms fall within the skin of the Wall.

[Edit on GitHub]