Units

CP2K Available Units of Measurement

Energy

Possible units of measurement for Energies. 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 Lengths. 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 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 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 Angles. 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 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 Masses. 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 potentials. 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 forces. 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