VELOCITY

The velocities for simple systems or the centroid mode in PI runs, xyz format by default [Edit on GitHub]

Keywords

• DEFAULT_KEYWORD

• PINT_UNIT

Keyword descriptions

DEFAULT_KEYWORD

Type: real[3]
Repeatable: yes
Usage: {Real} {Real} {Real}

Description: The atomic velocities in the format: \( v_x \ v_y \ v_z\) The same order as for the atomic coordinates is assumed.

[Edit on GitHub]

PINT_UNIT

Type: string
Default: bohrau_t^-1
Usage: _PINT_UNIT angstromau_t^-1_

Description: Specify the units of measurement for the velocities (currently works only for the path integral code). All available CP2K units can be used.

[Edit on GitHub]