Transparent information flow from external program to the user

[jonathan-schoeps]

Current state

When a calculation with post-processing is performed, the information about the end of the calculation disappears.

• For example A calculation with post-processing is performed and at the end a molecule is written to a .xyz file. Then the information is missing if the geometry optimization has converged after the set number of cycles or the number of cycles has just reached the maximum.

Possible solution

Similar to the runtime error message when Orca does not terminate normally, the message if the geometry optimization has not converged after the set number of cycles can be printed as a warning to the user.