1. 29 Nov, 2017 1 commit
  2. 28 Nov, 2017 1 commit
    • Gregor Michalicek's avatar
      Make Cwann test work again: · 238fc39a
      Gregor Michalicek authored
      Two changes:
      
      1. Specify Wannier90 1.2 in the wann_inp file.
      2. Adapt some array copy to the actual dimensions. ...this was a problem in the debug version.
      238fc39a
  3. 16 Nov, 2017 1 commit
    • Gregor Michalicek's avatar
      Remove NiO_ldau test · 50799d23
      Gregor Michalicek authored
      Due to the Fleur behavior change in commit 075d7301
      it did not work any more. The old input file now only supports LDA+U with
      Broyden mixing. No straight mixing of the density matrix is supported with
      the old inp file.
      50799d23
  4. 06 Nov, 2017 2 commits
    • Gregor Michalicek's avatar
      Revert changes in NiO_ldauXML test and bugfix in io/r_inpXML.F90 · 68ac0196
      Gregor Michalicek authored
      The fixed bug was the ignoring of the ldaU XML element if the version number
      of the inp.xml file was not 0.29. For the NiO_ldauXML test this meant that
      no linear mixing was used for the density matrix.
      
      Please note that there are still slight differences between the results
      obtained with this version and the last release version. I changed the
      reference value for the total energy from -3191.9717 to -3191.9707.
      68ac0196
    • Gregor Michalicek's avatar
      Use density matrix stored in cdn.hdf file · 075d7301
      Gregor Michalicek authored
      Note: Also in this commit:
      
      1. Changed test values in NiO_ldauXML test since now the broyden files get deleted
         when a new density matrix is generated
      2. The NiO_ldau test should not work any more since linear mixing for the density
         matrix is removed for the old inp file. (It is not specified in the n_mmp_mat
         file any more)
      075d7301
  5. 26 Oct, 2017 1 commit
  6. 16 Oct, 2017 1 commit
  7. 05 Oct, 2017 1 commit
  8. 26 Sep, 2017 2 commits
  9. 20 Sep, 2017 1 commit
  10. 18 Sep, 2017 1 commit
  11. 14 Sep, 2017 2 commits
  12. 29 Aug, 2017 1 commit
  13. 28 Aug, 2017 1 commit
  14. 04 Aug, 2017 1 commit
  15. 13 Jul, 2017 1 commit
  16. 11 Jul, 2017 1 commit
  17. 10 Jul, 2017 1 commit
  18. 01 Jul, 2017 1 commit
  19. 27 Jun, 2017 1 commit
  20. 08 Jun, 2017 1 commit
  21. 02 Mar, 2017 1 commit
  22. 28 Feb, 2017 1 commit
  23. 26 Jan, 2017 1 commit
  24. 13 Dec, 2016 1 commit
    • Gregor Michalicek's avatar
      Adapted CuDOSXML test to recent move from the brzone to the brzone2 routine · c833de14
      Gregor Michalicek authored
      In brzone2 the IBZ is constructed with a different algorithm in comparison
      to brzone. The outcome is that the corners and faces of the IBZ are provided
      in a differnt order. Note that there is no clear order for these lists
      predefined. The k-point mesh generated by kpttet slighly relies on the order
      of the faces and corners. So the usage of brzone2 lead to the generation of
      a slighly different but also correct k-point mesh.
      
      The energy mesh in the DOS.1 file depends on the k-point mesh. Thus the
      energy grepped for in the CuDOSXML test had to be adapted to the new mesh.
      c833de14
  25. 27 Sep, 2016 1 commit
  26. 05 Aug, 2016 3 commits
  27. 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.
      287a2f4f
  28. 03 Aug, 2016 1 commit
  29. 02 Aug, 2016 4 commits
  30. 29 Jul, 2016 1 commit
  31. 28 Jul, 2016 1 commit
  32. 27 Jul, 2016 1 commit