The OUT file

The OUT file is largely self-explanatory. All energies are in Rydbergs.

For the wave function output:

• a extr is the value of the wave function at the point where is extremal.
• r extr is the radius for which is extremal.
• r zero is the radius for which
• r 90/99% is the radius for which 90 or 99 % of the wave functions charge are contained.

Check that the virial sum is small, e.g. of the order of 1e-4 Ryd.