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