After running RIDFT once, I resorted the atoms in $coord ...

[turbomaster]

Q: After running RIDFT once, I resorted the atoms in $coord, ran DEFINE and tried RIDFT again. But the energy changed by many Hartrees and the results are clearly nonsense. What has gone wrong?

A: Some inconsistencies in the control file slip past DEFINE. In this example the order of the atoms in the data groups $atoms and $coord are different, so that the wrong basis