- 13 Feb, 2017 1 commit
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Daniel Wortmann authored
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- 10 Feb, 2017 1 commit
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Gregor Michalicek authored
Now the attribute minDistance is read in from the input file into the variable input%minDistance. By default this variable is 0.0 but it can be set to finite values in the inp.xml file. It is supposed to be an additional optional convergence criterion to stop calculations when they are converged.
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- 18 Jan, 2017 1 commit
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Daniel Wortmann authored
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- 17 Jan, 2017 2 commits
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Daniel Wortmann authored
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Daniel Wortmann authored
removed: weight, natd, nkpts,nkptd
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- 16 Jan, 2017 1 commit
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Daniel Wortmann authored
- made l_zref a local variable no longer in type sym - changed the setup of the parallelization (mpi/mpimakegroups is obsolete) - added new command line switches yet to be documented :-)
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- 25 Nov, 2016 1 commit
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Gregor Michalicek authored
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- 17 Aug, 2016 1 commit
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Gregor Michalicek authored
Not writing out the explicit version of the file could lead to problems, e.g., dependence on a non-existing sym.out file.
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- 01 Aug, 2016 1 commit
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Gregor Michalicek authored
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- 28 Jul, 2016 1 commit
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Gregor Michalicek authored
...still not functional.
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- 26 Jul, 2016 1 commit
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Gregor Michalicek authored
Tests added: CuBandXML, CuDOSXML. CuDOSXML does not yet pass.
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- 19 Jul, 2016 2 commits
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Daniel Wortmann authored
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Daniel Wortmann authored
Changed behaviour of strho switch. It is now only controlling if FLEUR is stopping after generating a starting density.
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- 30 Jun, 2016 1 commit
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Gregor Michalicek authored
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- 22 Jun, 2016 1 commit
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Gregor Michalicek authored
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- 21 Jun, 2016 4 commits
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Gregor Michalicek authored
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Gregor Michalicek authored
I use this variable to write out the comment from the input file to out.xml.
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Daniel Wortmann authored
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Daniel Wortmann authored
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- 16 Jun, 2016 1 commit
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Daniel Wortmann authored
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- 10 Jun, 2016 1 commit
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Gregor Michalicek authored
Also in this commit: Enabled output of program version to out.xml.
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- 02 Jun, 2016 1 commit
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Gregor Michalicek authored
Note that there are still some known issues: 1. Possibly incorrect data for energy parameters, LOs 2. Incomplete data: electron configuration, comment 3. Not neccessarily explicit data: Bravais matrix
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- 31 May, 2016 1 commit
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Gregor Michalicek authored
This commit also provides helper routines to write out data into out.xml. Nothing is tested yet. The routines might be horribly wrong.
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- 25 May, 2016 1 commit
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Gregor Michalicek authored
Note that there are still bugs.
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- 20 May, 2016 1 commit
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Daniel Wortmann authored
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- 19 May, 2016 1 commit
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Gregor Michalicek authored
Note that there are still bugs.
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- 13 May, 2016 1 commit
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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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- 27 Apr, 2016 1 commit
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Gregor Michalicek authored
This commit introduces the new chkmt.f90. Besides some exceptions this new routine should yield the same results as the old one. With a runtime scaling of O(N_atoms) it overcomes the bad O(N_atoms^4) scaling of the old pendant.
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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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