- 27 Jun, 2017 2 commits
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Daniel Wortmann authored
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Daniel Wortmann authored
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- 26 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
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- 03 Mar, 2017 1 commit
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Daniel Wortmann authored
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- 02 Mar, 2017 1 commit
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Gregor Michalicek authored
Also in this commit: improved Htr to eV factor in evaldos and adapted the related tests.
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- 13 Feb, 2017 2 commits
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Daniel Wortmann authored
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Daniel Wortmann authored
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- 10 Feb, 2017 2 commits
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Gregor Michalicek authored
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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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- 09 Feb, 2017 3 commits
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Daniel Wortmann authored
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Gregor Michalicek authored
The temporary change to POINTER lead to the error: /usr/users/iff_th1/micha/FLEUR-git-repo/fleur/cdn/cdnval.F90(525): error #6547: The ARRAY argument of the ALLOCATED inquiry intrinsic function shall be an allocatable array. [Z_R] IF (.NOT.ALLOCATED(zMat%z_r)) THEN -------------------------------------^ /usr/users/iff_th1/micha/FLEUR-git-repo/fleur/cdn/cdnval.F90(540): error #6547: The ARRAY argument of the ALLOCATED inquiry intrinsic function shall be an allocatable array. [Z_C] IF (.NOT.ALLOCATED(zMat%z_c)) THEN -------------------------------------^ compilation aborted for /usr/users/iff_th1/micha/FLEUR-git-repo/fleur/cdn/cdnval.F90 (code 1)
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Daniel Wortmann authored
eig-file/data IO is broken and hence the version is not useful yet.
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- 18 Jan, 2017 1 commit
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Daniel Wortmann authored
qpw_to_nmt. This variable should be added to xml-Schema!
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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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- 11 Oct, 2016 1 commit
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Gregor Michalicek authored
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- 26 Sep, 2016 1 commit
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Daniel Wortmann authored
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- 13 Sep, 2016 1 commit
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Daniel Wortmann authored
XML-Codepath has to be adjusted
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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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- 20 Jul, 2016 1 commit
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Gregor Michalicek authored
The problem only occured because stars%gamx is changed after it is initialized. I therefore introduced an additional variable gmaxInit in type t_stars.
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- 24 Jun, 2016 1 commit
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Gregor Michalicek authored
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- 21 Jun, 2016 2 commits
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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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- 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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- 29 Apr, 2016 1 commit
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Gregor Michalicek authored
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- 28 Apr, 2016 1 commit
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Gregor Michalicek authored
Besides the conventional input, the new inpgen now also generates an inp.xml file containing all required data to start a calculation. The commit also includes additional command line parameters for inpgen: "-explicit": This writes k-points, symmetry operations, and the Bravais matrix explicitly into the inp.xml file. "-noXML": This switches of the generation of the inp.xml file.
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- 27 Apr, 2016 2 commits
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Daniel Wortmann authored
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Markus Betzinger authored
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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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