- 30 Jan, 2020 1 commit
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Vasily Tseplyaev authored
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- 27 Jan, 2020 3 commits
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Vasily Tseplyaev authored
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Vasily Tseplyaev authored
This reverts commit f5fe58e8.
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Vasily Tseplyaev authored
The error message also prints out labels of overlapped atoms (one of the labels) and the overlapping value. The error message makes AiiDA-FLEUR to conviniently parse this info and automatically adjust MT radii for another try of relaxation.
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- 12 Dec, 2019 1 commit
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Daniel Wortmann authored
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- 02 Dec, 2019 1 commit
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Matthias Redies authored
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- 18 Nov, 2019 1 commit
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Robin Hilgers authored
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- 14 Nov, 2019 1 commit
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Robin Hilgers authored
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- 07 Nov, 2019 1 commit
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Robin Hilgers authored
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- 04 Nov, 2019 1 commit
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Gregor Michalicek authored
This is required in comparison to the ancient fleur version because now this array is used in different spin loops.
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- 01 Nov, 2019 1 commit
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Henning Janssen authored
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- 17 Oct, 2019 4 commits
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Robin Hilgers authored
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Robin Hilgers authored
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Robin Hilgers authored
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Henning Janssen authored
- Boundary effects in Kramers-Kronig Integration can become important in add_selfen if one moves close to the real axis at the boundary
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- 15 Oct, 2019 2 commits
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Robin Hilgers authored
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Robin Hilgers authored
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- 14 Oct, 2019 1 commit
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Robin Hilgers authored
Started implementing the rotation of the Spin directions without rotating the spin quantization axis.
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- 30 Sep, 2019 1 commit
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Robin Hilgers authored
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- 23 Sep, 2019 1 commit
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Robin Hilgers authored
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- 15 Sep, 2019 1 commit
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Henning Janssen authored
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- 12 Sep, 2019 1 commit
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Frank Freimuth authored
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- 11 Sep, 2019 2 commits
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Frank Freimuth authored
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Frank Freimuth authored
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- 10 Sep, 2019 1 commit
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Frank Freimuth authored
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- 09 Sep, 2019 1 commit
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Frank Freimuth authored
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- 28 Aug, 2019 2 commits
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Henning Janssen authored
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Henning Janssen authored
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- 26 Aug, 2019 2 commits
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Frank Freimuth authored
necessary to keep the eig-file, because otherwise the phase-relationship between Bloch functions and Wannier-functions is not known. Therefore, in the past, the eig.hdf file was generated during a first run, where the mmn and amn files are generated. In subsequent runs of the wannier-branch the eig.hdf file could be reused by setting eig66=T in the inp file. This ensured consistent phase relations between bloch functions and wannier functions and therefore a consistent choice of phases between all files generated in the wannier branch. Since the eig66 switch has disappeared in the MaX-Release, I try to revive it with this commit.
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Henning Janssen authored
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- 22 Aug, 2019 1 commit
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Henning Janssen authored
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- 20 Aug, 2019 1 commit
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Frank Freimuth authored
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- 16 Aug, 2019 1 commit
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Henning Janssen authored
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- 14 Aug, 2019 1 commit
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Henning Janssen authored
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- 04 Aug, 2019 1 commit
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Henning Janssen authored
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- 31 Jul, 2019 1 commit
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Gregor Michalicek authored
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- 25 Jul, 2019 1 commit
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Henning Janssen authored
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- 23 Jul, 2019 1 commit
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Matthias Redies authored
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- 14 Jul, 2019 1 commit
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Henning Janssen authored
Added support for additonal keyword arguments in hubbard1 solver, soc is now read from spnorb directly
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- 11 Jul, 2019 1 commit
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Henning Janssen authored
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