1. 29 Aug, 2016 1 commit
    • Gregor Michalicek's avatar
      Fixed erroneous generation of additional identity symmetry matrices · d78dba2b
      Gregor Michalicek authored
      Time reversal symmetry is exploited to increase the number of symmetry
      operations used for the generation of the Brillouin zone iff no inversion
      symmetry is present. So far the inverse of each symmetry operation was
      added, ignoring translation vectors. However, this could lead to further
      identity symmetry operations which caused problems as this matrix has
      to be excluded for several code parts.
      The fix was developed in collaboration with D. Wortmann.
  2. 26 Aug, 2016 1 commit
  3. 25 Aug, 2016 2 commits
  4. 24 Aug, 2016 1 commit
  5. 23 Aug, 2016 2 commits
  6. 19 Aug, 2016 2 commits
  7. 18 Aug, 2016 1 commit
  8. 17 Aug, 2016 2 commits
  9. 12 Aug, 2016 2 commits
  10. 11 Aug, 2016 1 commit
    • Gregor Michalicek's avatar
      Bugfix: Replaced atoms%nat in tlo.f90 by an index for the atom. · 354dac11
      Gregor Michalicek authored
      In the old FLEUR version the index denoting the atom in that routine
      was "nat". Somehow this was replaced by "atoms%nat" when types were
      introduced. This has a different meaning. I therefore introduced
      the index "na " to refer to the actual atom and replaced atoms%nat
      by this.
  11. 10 Aug, 2016 1 commit
    • Gregor Michalicek's avatar
      Probably corrected a bug in hlomat call. · 4f84d0a8
      Gregor Michalicek authored
      I compared the calls to hlomat to those of an old
      reference fleur version and realized that depending on the
      call some array indices were different. I corrected them such
      that they correspond to the old version. None of the test
      cases seems to be affected by this so maybe a test case should
      be written that is sensitive to these calls.
      To me the discrepancies to the old reference fleur version
      looked like a copy&paste error when the calls were rewritten
      with the new types. Therefore I corrected it.
  12. 05 Aug, 2016 3 commits
  13. 04 Aug, 2016 1 commit
    • Gregor Michalicek's avatar
      Added Bi2Te3XML test. Works. · 287a2f4f
      Gregor Michalicek authored
      Note that the XML version of this test produces other
      results in comparison to the conventional test. This
      is due to a different number of eigenvalues that are
      calculated by default and that enter the second variation
      for the SOC contributions. For the XML code there is a
      minimum number of these eigenvalues that is larger than
      the number calculated by default with the conventional
      FLEUR. This reason for the differences has been verified.
      Note also that the XML version of this test seems to need
      considerably less runtime. The reason for this is unknown.
  14. 03 Aug, 2016 1 commit
  15. 02 Aug, 2016 4 commits
  16. 01 Aug, 2016 1 commit
  17. 29 Jul, 2016 1 commit
  18. 28 Jul, 2016 1 commit
  19. 27 Jul, 2016 4 commits
  20. 26 Jul, 2016 2 commits
  21. 25 Jul, 2016 1 commit
  22. 22 Jul, 2016 5 commits