cp2k/docs/units.md

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