Units

Units of measurement available in CP2K’s input.

Energy

Possible units of measurement for an energy. The [energy] entry acts like a dummy flag (assumes the unit of measurement of energy is in internal units), useful for dimensional analysis.

• hartree

• wavenumber_e

• joule

• kcalmol

• kjmol

• Ry

• eV

• keV

• K_e

• energy

Length

Possible units of measurement for a length. The [length] entry acts like a dummy flag (assumes the unit of measurement of length is in internal units), useful for dimensional analysis.

• bohr

• m

• pm

• nm

• angstrom

• length

Temperature

Possible units of measurement for a temperature. The [temperature] entry acts like a dummy flag (assumes the unit of measurement of temperature is in internal units), useful for dimensional analysis.

• K

• au_temp

• temperature

Pressure

Possible units of measurement for a pressure. The [pressure] entry acts like a dummy flag (assumes the unit of measurement of pressure is in internal units), useful for dimensional analysis.

• bar

• atm

• kbar

• Pa

• MPa

• GPa

• au_p

• pressure

Angle

Possible units of measurement for an angle. The [angle] entry acts like a dummy flag (assumes the unit of measurement of angle is in internal units), useful for dimensional analysis.

• rad

• deg

• angle

Time

Possible units of measurement for a time. The [time] entry acts like a dummy flag (assumes the unit of measurement of time is in internal units), useful for dimensional analysis.

• s

• fs

• ps

• au_t

• wavenumber_t

• time

Mass

Possible units of measurement for a mass. The [mass] entry acts like a dummy flag (assumes the unit of measurement of mass is in internal units), useful for dimensional analysis.

• kg

• amu

• m_e

• mass

Potential

Possible units of measurement for a potential. The [potential] entry acts like a dummy flag (assumes the unit of measurement of potential is in internal units), useful for dimensional analysis.

• volt

• au_pot

• potential

Force

Possible units of measurement for a force. The [force] entry acts like a dummy flag (assumes the unit of measurement of force is in internal units), useful for dimensional analysis.

• N

• Newton

• mN

• mNewton

• au_f

• force