- 12 Sep, 2018 1 commit
-
-
Matthias Redies authored
-
- 11 Sep, 2018 2 commits
-
-
Matthias Redies authored
-
Matthias Redies authored
-
- 10 Sep, 2018 2 commits
-
-
Gregor Michalicek authored
...I remembered that it produced compiler-dependent results.
-
Gregor Michalicek authored
-
- 17 Aug, 2018 1 commit
-
-
Matthias Redies authored
-
- 10 Aug, 2018 1 commit
-
-
Daniel Wortmann authored
-
- 08 Jun, 2018 1 commit
-
-
Miriam Hinzen authored
-
- 07 Jun, 2018 2 commits
-
-
Miriam Hinzen authored
-
Miriam Hinzen authored
The preconditioner already improves the convergence of Cu and Fe files, but the starting distance is higher than for the older fleur version and tests run up to test 7 only (does not fail, but hangs).
-
- 30 May, 2018 1 commit
-
-
Daniel Wortmann authored
-
- 17 May, 2018 2 commits
-
-
Gregor Michalicek authored
-
Gregor Michalicek authored
-
- 16 May, 2018 1 commit
-
-
Gregor Michalicek authored
...because the other tests involving LOs seem to be not sensitive enough to LO errors.
-
- 15 May, 2018 1 commit
-
-
Gregor Michalicek authored
This is because these test systems have LOs and we realized that our tests are not sensitive enough for LO related errors. I hope this change helps. But I cannot guarantee this.
-
- 04 May, 2018 1 commit
-
-
Gregor Michalicek authored
-
- 20 Apr, 2018 1 commit
-
-
Gregor Michalicek authored
The old test is renamed to SiFilmPlotXML. + bugfix for density slice generation in main/cdngen.F90
-
- 01 Mar, 2018 1 commit
-
-
Gregor Michalicek authored
The tolerance was increased from 10^-7 Htr to 10^-6 Htr.
-
- 26 Feb, 2018 1 commit
-
-
Daniel Wortmann authored
-
- 19 Jan, 2018 1 commit
-
-
Daniel Wortmann authored
-
- 16 Jan, 2018 2 commits
-
-
Jens Bröder authored
-
Jens Bröder authored
-
- 13 Dec, 2017 1 commit
-
-
Gregor Michalicek authored
The change was introduced in commit 5bf8da4d and this temporarily broke the result comparisons in the Bi2Te3 test. The Bi2Te3XML test was not affect since it uses an enpara file.
-
- 30 Nov, 2017 4 commits
-
-
Daniel Wortmann authored
-
Gregor Michalicek authored
-
Gregor Michalicek authored
The problem was in stage 1 of the test. Not in the fleur code.
-
Gregor Michalicek authored
CwannXML test still does not work. But the results are very near to the target.
-
- 29 Nov, 2017 1 commit
-
-
Gregor Michalicek authored
...still buggy and very incomplete. The new test does not pass yet but it might already work.
-
- 28 Nov, 2017 1 commit
-
-
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.
-
- 16 Nov, 2017 1 commit
-
-
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.
-
- 06 Nov, 2017 2 commits
-
-
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.
-
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)
-
- 26 Oct, 2017 1 commit
-
-
Gregor Michalicek authored
Note: The NiO_ldau and NiO_ldauXML tests had to be adapted to this new behavior of the code. The new behavior is reasonable.
-
- 16 Oct, 2017 1 commit
-
-
Gregor Michalicek authored
-
- 05 Oct, 2017 1 commit
-
-
Daniel Wortmann authored
-
- 26 Sep, 2017 2 commits
-
-
Gregor Michalicek authored
-
Gregor Michalicek authored
-
- 20 Sep, 2017 1 commit
-
-
Daniel Wortmann authored
-
- 18 Sep, 2017 1 commit
-
-
Gregor Michalicek authored
-
- 14 Sep, 2017 1 commit
-
-
Gregor Michalicek authored
Somehow the testcase was ended due to the now commented line if the files were not found. As it was ended, the succeeding validations could not be run and the test passed. But it should have failed. This was relevant for the MPI eigenvector parallelization for this test case. This is not implemented and therefore has to fail.
-