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. 21 Sep, 2017 1 commit
  10. 20 Sep, 2017 1 commit
  11. 18 Sep, 2017 1 commit
  12. 14 Sep, 2017 2 commits
  13. 29 Aug, 2017 1 commit
  14. 28 Aug, 2017 1 commit
  15. 04 Aug, 2017 1 commit
  16. 13 Jul, 2017 1 commit
  17. 11 Jul, 2017 1 commit
  18. 10 Jul, 2017 1 commit
  19. 03 Jul, 2017 1 commit
  20. 01 Jul, 2017 1 commit
  21. 27 Jun, 2017 1 commit
  22. 09 Jun, 2017 1 commit
  23. 08 Jun, 2017 1 commit
  24. 03 May, 2017 2 commits
  25. 17 Mar, 2017 1 commit
  26. 02 Mar, 2017 1 commit
  27. 01 Mar, 2017 1 commit
  28. 28 Feb, 2017 1 commit
  29. 10 Feb, 2017 1 commit
  30. 26 Jan, 2017 1 commit
  31. 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
  32. 16 Nov, 2016 1 commit
  33. 14 Oct, 2016 2 commits
  34. 12 Oct, 2016 1 commit
  35. 27 Sep, 2016 1 commit