- 28 Mar, 2018 1 commit
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Gregor Michalicek authored
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- 27 Mar, 2018 2 commits
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Gregor Michalicek authored
...in optional/pldngen.f90 this has to be strongly polished.
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Gregor Michalicek authored
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- 16 Mar, 2018 1 commit
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Gregor Michalicek authored
Note: This seems to have introduced some bugs. ...to be corrected soon.
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- 08 Nov, 2017 2 commits
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Gregor Michalicek authored
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Gregor Michalicek authored
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- 27 Oct, 2017 1 commit
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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 1 commit
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Gregor Michalicek authored
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- 25 Oct, 2017 1 commit
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Gregor Michalicek authored
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- 18 Sep, 2017 1 commit
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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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- 14 Sep, 2017 1 commit
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Daniel Wortmann authored
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- 30 Aug, 2017 1 commit
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Daniel Wortmann authored
Added two judft_warn: a) magMom>0 and explicit occupations are given b) the charge generated by the starting density generator has a qfix
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- 27 Jun, 2017 1 commit
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Daniel Wortmann authored
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- 21 Jun, 2017 1 commit
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Daniel Wortmann authored
- do not use qfix file anymore - do not run qfix if it is not specified in inp.xml Fixes #96
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- 20 Mar, 2017 1 commit
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Gregor Michalicek authored
Note: At the moment the distance in the info mode is off by one iteration. Also in this commit: Added version info to cdn.hdf and pot.hdf
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- 02 Mar, 2017 1 commit
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Gregor Michalicek authored
Also in this commit: Fixed a few problems due to the last commit introducing init/checks.F90. There are still problems remaining. The code does not compile at the moment.
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- 24 Feb, 2017 1 commit
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Gregor Michalicek authored
Note: This functionality is not yet feature complete and only basic usage has been tested. The cdn.hdf file will still change.
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- 13 Feb, 2017 1 commit
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Daniel Wortmann authored
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- 23 Jan, 2017 1 commit
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Gregor Michalicek authored
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- 17 Jan, 2017 1 commit
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Daniel Wortmann authored
removed: weight, natd, nkpts,nkptd
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- 15 Dec, 2016 1 commit
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Daniel Wortmann authored
This might otherwise take a long time and is serial!
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- 04 Jul, 2016 1 commit
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Gregor Michalicek authored
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- 14 Jun, 2016 1 commit
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Gregor Michalicek authored
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- 17 May, 2016 1 commit
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Gregor Michalicek authored
At the moment film calculations cannot be performed without an explicit enpara file. We want to overcome this by introducing reasonable default vacuum energy parameters. However, in this quick fix the problem is simply solved by generating an explicit enpara file whenever film calculations are performed.
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- 13 May, 2016 3 commits
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Gregor Michalicek authored
The error occured in line 172 and could be tracked back to a missing initialization of rho in stden.
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Gustav Bihlmayer authored
from stden (t) and cdngen (f) to allow calculating starting densities for atoms without core states.
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Gregor Michalicek authored
For very simple test systems fleur can now use the inp.xml file as an input. Note, however, that the functionality is still very incomplete. Therefore, preliminary fleur has to be invoked with -xmlInput to make use of inp.xml. Besides the feature incompleteness it is expected that there are still some bugs in loading inp.xml. So far it is only tested for Si and Fe. For Fe a small deviation from the reference total energy is observed (0.03 mHtr), the magnetic moments are off by 0.003. The cause is yet unknown.
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- 03 May, 2016 1 commit
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Gregor Michalicek authored
starting density generation optional. Iff no enpara file was present this automatic enpara generation was triggered. It now only is triggered iff the command line switch "-genEnpara" is set. Otherwise there is a fallback to an internal main quantum numbers enpara file.
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- 29 Apr, 2016 1 commit
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Daniel Wortmann authored
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- 27 Apr, 2016 1 commit
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Gregor Michalicek authored
Array enpara%evac0 was not allocated. None of the enpara arrays were deallocated.
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- 26 Apr, 2016 1 commit
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Markus Betzinger authored
Based on v0.26 hybrid branch
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