UnitsOutput

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UnitsOutput

Section Execution::Units
Type integer
Default atomic

This variable selects the units that Octopus use for output.

Atomic units seem to be the preferred system in the atomic and molecular physics community. Internally, the code works in atomic units. However, for output, some people like to use a system based on electron-Volts (eV) for energies and Angstroms (Å) for length.

Normally time units are derived from energy and length units, so it is measured in $\hbar$/Hartree or $\hbar$/eV.

Warning 1: All files read on input will also be treated using these units, including XYZ geometry files.

Warning 2: Some values are treated in their most common units, for example atomic masses (a.m.u.), electron effective masses (electron mass), vibrational frequencies (cm-1) or temperatures (Kelvin). The unit of charge is always the electronic charge e.

Options:

• atomic:
Atomic units.
• ev_angstrom:
Electronvolts for energy, Angstroms for length, the rest of the units are derived from these and $\hbar=1$.

Source information

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