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Created by Gregor Michalicek@michaMaintainer

Changes in out.xml for next official fleur version

I would like to collect here all the changes that have to enter the out.xml file in the next fleur version. At some point I will implement them all at once. Additions are welcome.

  1. The output of the distance for the mixing of the density matrix is missing. This has to be added.
  2. The DFT+U contribution to the total energy is provided in the xml element "dft+uCorrection". The special character "+" seems to be problematic for the XML code highlighting in some editors. This should be changed to something without special characters like, e.g., "dftPlusUCorrection".
Edited by Daniel Wortmann