- 06 Nov, 2017 2 commits
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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.
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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)
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- 26 Oct, 2017 1 commit
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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.
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- 16 Oct, 2017 1 commit
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Gregor Michalicek authored
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- 05 Oct, 2017 1 commit
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Daniel Wortmann authored
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- 26 Sep, 2017 2 commits
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Gregor Michalicek authored
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Gregor Michalicek authored
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- 21 Sep, 2017 1 commit
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Gregor Michalicek authored
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- 20 Sep, 2017 1 commit
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Daniel Wortmann authored
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- 18 Sep, 2017 1 commit
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Gregor Michalicek authored
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- 14 Sep, 2017 2 commits
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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.
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Gregor Michalicek authored
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- 29 Aug, 2017 1 commit
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Gregor Michalicek authored
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- 28 Aug, 2017 1 commit
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Gregor Michalicek authored
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- 04 Aug, 2017 1 commit
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Daniel Wortmann authored
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- 13 Jul, 2017 1 commit
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Gregor Michalicek authored
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- 11 Jul, 2017 1 commit
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Daniel Wortmann authored
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- 10 Jul, 2017 1 commit
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Gregor Michalicek authored
...we have no idea why it was in there. But tests should not ignore warnings.
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- 03 Jul, 2017 1 commit
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Daniel Wortmann authored
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- 01 Jul, 2017 1 commit
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Gregor Michalicek authored
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- 27 Jun, 2017 1 commit
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Daniel Wortmann authored
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- 09 Jun, 2017 1 commit
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Daniel Wortmann authored
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- 08 Jun, 2017 1 commit
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Daniel Wortmann authored
a) fixed CuDOSXML test b) made compile with PGI c) change testscript to work without "do"
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- 03 May, 2017 2 commits
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Gregor Michalicek authored
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Daniel Wortmann authored
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- 17 Mar, 2017 1 commit
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Daniel Wortmann authored
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- 02 Mar, 2017 1 commit
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Gregor Michalicek authored
Also in this commit: improved Htr to eV factor in evaldos and adapted the related tests.
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- 01 Mar, 2017 1 commit
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Daniel Wortmann authored
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- 28 Feb, 2017 1 commit
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Gregor Michalicek authored
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- 10 Feb, 2017 1 commit
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Daniel Wortmann authored
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- 26 Jan, 2017 1 commit
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Gregor Michalicek authored
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- 13 Dec, 2016 1 commit
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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.
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- 16 Nov, 2016 1 commit
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Daniel Wortmann authored
configure.sh script is doing part of the job now more details should be found in README (later :-) )
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- 14 Oct, 2016 2 commits
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Gregor Michalicek authored
...since we don't have these executables any more.
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Daniel Wortmann authored
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- 12 Oct, 2016 1 commit
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Daniel Wortmann authored
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- 27 Sep, 2016 1 commit
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Gregor Michalicek authored
After making CPP_CORE the default in Fleur runs some tests didn't work any more. I adapted the reference values from theses tests. Everything works again.
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- 05 Aug, 2016 3 commits
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Gregor Michalicek authored
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Gregor Michalicek authored
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Gregor Michalicek authored
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