1. 20 May, 2016 1 commit
  2. 19 May, 2016 1 commit
  3. 17 May, 2016 2 commits
  4. 13 May, 2016 1 commit
    • 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.
      ad4ad915
  5. 12 May, 2016 1 commit
  6. 11 May, 2016 1 commit
  7. 10 May, 2016 1 commit
  8. 29 Apr, 2016 2 commits
  9. 28 Apr, 2016 4 commits
  10. 27 Apr, 2016 1 commit
    • Gregor Michalicek's avatar
      Some preparations for the coming xml input file + bugfix for wrong... · a72e844e
      Gregor Michalicek authored
      Some preparations for the coming xml input file + bugfix for wrong determination of number of core states
      
      This commit fixes a bug that lead to a wrong number of core states in the inp file. Since this
      bugfix was already available in another fleur version that includes the coming xml input. Some
      preparations for this input are also introduced at this point.
      a72e844e
  11. 26 Apr, 2016 2 commits