- 24 Nov, 2017 1 commit
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P.Buhl authored
get wann_setup interface working for wannier 1.1/2 and 2.0 with wan90version input in the most brutal way by copying the wann_postproc_setup again and adjusting the interface
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- 23 Nov, 2017 4 commits
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P.Buhl authored
add old commit from frank treating problem: Included lmax into the argument lists of wann_mmk0_sph.f and wann_mmk0_updown_sph.f. Use lmax(n) instead of lmaxd to restrict angular momentum summations. Without this bugfix sometimes NAN pops up in the rspauli.1 file if there is more than one atom type in the unit cell and the lmax of the various atom types are different
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P.Buhl authored
get updown working with updated wann_mmk0_updown_sph file from frank and avoiding some double allocations
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P.Buhl authored
fleur.F90 wannier call should put l_real=.false. also if l_soc is true; wannier.F allocations of zmat*%z_* should only be done one<- bug due to 110 spin loop
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P.Buhl authored
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- 16 Nov, 2017 1 commit
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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.
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- 14 Nov, 2017 5 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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Gregor Michalicek authored
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Uliana Alekseeva authored
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- 13 Nov, 2017 2 commits
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Daniel Wortmann authored
Modified the dump of /proc/self/status at the end of the run Modified debugtime output
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Gregor Michalicek authored
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- 10 Nov, 2017 4 commits
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Gregor Michalicek authored
...this surely is not yet the final version.
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Gregor Michalicek authored
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Daniel Wortmann authored
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Daniel Wortmann authored
Included SCALAPACK in intel-build to allow parallel tests
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- 09 Nov, 2017 3 commits
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Daniel Wortmann authored
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Daniel Wortmann authored
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Daniel Wortmann authored
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- 08 Nov, 2017 7 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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Gregor Michalicek authored
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Gregor Michalicek authored
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Gregor Michalicek authored
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Gregor Michalicek authored
..also in this commit: slight cleanup in mix/metric.f90
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- 06 Nov, 2017 5 commits
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Gregor Michalicek authored
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Gregor Michalicek authored
Daniel complained that valgrind complained. But that was not on my machine. Therefore I can only hope that this fixes the problem.
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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 3 commits
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Gregor Michalicek authored
...not yet used.
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Gregor Michalicek authored
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Gregor Michalicek authored
I don't know whether there was a problem due to the absence of this code.
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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 2 commits
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Gregor Michalicek authored
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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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