- 10 Oct, 2017 1 commit
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Daniel Wortmann authored
For example one can now say -xmlXPath /fleurInput/cell/bulkLattice/\@scale=1.01 to scale the systems lattice by 1%
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- 11 Jul, 2017 1 commit
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Daniel Wortmann authored
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- 02 Jul, 2017 1 commit
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Gregor Michalicek authored
The issue was due to the reading of a c string into a fortran character array. Up to now all 255 elements were read into the array and later the output was reduced to the part in front of the c string termination null character. Of course, this is wrong and valgrind complained. Everything after the string termination character might not belong to the program. Therefore I fixed this. But to my knowledge this issue never produced a problem.
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- 01 Sep, 2016 1 commit
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Gregor Michalicek authored
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- 29 Aug, 2016 1 commit
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Gregor Michalicek authored
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- 29 Jun, 2016 1 commit
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Gregor Michalicek authored
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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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