• Gregor Michalicek's avatar
    Initial introduction of the loading of inp.xml by fleur · ad4ad915
    Gregor Michalicek authored
    For very simple test systems fleur can now use the inp.xml file
    as an input. Note, however, that the functionality is still
    very incomplete. Therefore, preliminary fleur has to be invoked
    with -xmlInput to make use of inp.xml.
    Besides the feature incompleteness it is expected that there are
    still some bugs in loading inp.xml. So far it is
    only tested for Si and Fe. For Fe a small deviation from the
    reference total energy is observed (0.03 mHtr), the magnetic
    moments are off by 0.003. The cause is yet unknown.
Files_and_Targets.txt 5.18 KB