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

Keyword descriptions

K: real = [internal_cp2k]

Usage: K

Specify the value of the the force constant for the quadratic wall [Edit on GitHub]

TYPE: enum = REFLECTIVE

Usage: TYPE REFLECTIVE

Valid values:

  • NONE No Wall around QM box

  • REFLECTIVE Reflective Wall around QM box

  • QUADRATIC Quadratic Wall around QM box

Specifies the type of wall [Edit on GitHub]

WALL_SKIN: real[3] = 5.00000000E-001 5.00000000E-001 5.00000000E-001 [angstrom]

Usage: WALL_SKIN

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]