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: real[3]

Keyword can be repeated.

Usage: {Real} {Real} {Real}

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: string = bohr*au_t^-1

Usage: UNIT angstrom*au_t^-1

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]