The problems were caused caused by by some accidental changes
in commit 8ae64a64.

Also in this commit: Enabled output of program version to out.xml.

Also in this commit: Improved layout for out.xml output of
total energy contributions.

Note: This commit also introduces formatted output to out.xml.
It is not yet complete and not yet fully used for the small
test output of total energy contributions in this commit.

Note that there are still some known issues:

1. Possibly incorrect data for energy parameters, LOs
2. Incomplete data: electron configuration, comment
3. Not neccessarily explicit data: Bravais matrix

This commit also provides helper routines to write out data into out.xml.
Nothing is tested yet. The routines might be horribly wrong.