- 24 Nov, 2017 1 commit
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Gregor Michalicek authored
...as suggested by Bernd + Stefan ...also in this commit: Some minor cleanup
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- 14 Nov, 2017 3 commits
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Gregor Michalicek authored
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Gregor Michalicek authored
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Uliana Alekseeva authored
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- 13 Nov, 2017 1 commit
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Gregor Michalicek authored
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- 10 Nov, 2017 2 commits
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Gregor Michalicek authored
...this surely is not yet the final version.
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Daniel Wortmann authored
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- 08 Nov, 2017 1 commit
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Gregor Michalicek authored
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- 06 Nov, 2017 4 commits
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Gregor Michalicek authored
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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
...there was a missing initialization if no cdn.hdf file was used.
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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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- 02 Nov, 2017 1 commit
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Gregor Michalicek authored
...not yet used.
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- 27 Oct, 2017 3 commits
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Gregor Michalicek authored
...it is not yet read in.
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Gregor Michalicek authored
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Gregor Michalicek authored
Note: Two changes have been done in global/types.F90: 1. MERGE(jsp,4,l_noco) -> MERGE(4,jsp,l_noco) (I think the new code is correcter. This change is required) 2. Some dimension variable was replaced by stars%ng2. (Maybe this is not required and maybe the previous variable was more correct.)
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- 26 Oct, 2017 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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- 24 Oct, 2017 1 commit
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Gregor Michalicek authored
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- 23 Oct, 2017 2 commits
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Gregor Michalicek authored
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Gregor Michalicek authored
This commit introduces general LDA+U parameters (for mixing) to the inp.xml file.
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- 20 Oct, 2017 1 commit
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Gregor Michalicek authored
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- 16 Oct, 2017 1 commit
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Gregor Michalicek authored
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- 10 Oct, 2017 2 commits
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Daniel Wortmann authored
For example one can now say -xmlXPath /fleurInput/cell/bulkLattice/\@scale=1.01 to scale the systems lattice by 1%
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Daniel Wortmann authored
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- 09 Oct, 2017 1 commit
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Daniel Wortmann authored
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- 04 Oct, 2017 1 commit
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Gregor Michalicek authored
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- 26 Sep, 2017 3 commits
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Gregor Michalicek authored
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Gregor Michalicek authored
...hope, it works.
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Gregor Michalicek authored
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- 25 Sep, 2017 1 commit
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Gregor Michalicek authored
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- 22 Sep, 2017 3 commits
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Gregor Michalicek authored
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Gregor Michalicek authored
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Gregor Michalicek authored
The k point density can now be defined by specifying denX, denY, denZ parameters in the &kpts line.
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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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- 19 Sep, 2017 1 commit
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Daniel Wortmann authored
Fixes to make pbe faster (again after refactoring of xcpot) Changes for reanabling old CPP_66 functionality
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- 18 Sep, 2017 2 commits
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Gregor Michalicek authored
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Daniel Wortmann authored
-removing of variable icorr, use of member-functions instead -removal of icorrkeys module -removal of hybridmix module -cleanup at several places
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