cp2k_shell: Allow setting the output-file

git-svn-id: svn://svn.code.sf.net/p/cp2k/code/trunk@14213 bac0169d-1eea-4375-b5f6-f89d2ced9994
prettify

git-svn-id: svn://svn.code.sf.net/p/cp2k/code/trunk@14214 bac0169d-1eea-4375-b5f6-f89d2ced9994
rtp: Bugfix orthonormal emd

git-svn-id: svn://svn.code.sf.net/p/cp2k/code/trunk@14215 bac0169d-1eea-4375-b5f6-f89d2ced9994