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#1 | Orbital decomposed DOS value 0 datum

Thu Jun 01, 2023 11:41 pm

I am trying to calculate the orbital decomposed DOS using version max 6.2. I have total 8 atoms in the system. I have used <bandDOS orbcomp='T' minEnergy="-.40000000*Htr" maxEnergy=".00000000*Htr" sigma=".00150000" storeEVData="T"/> in the inp.xml file.

Now when I am trying to plot ml decomposed DOS from banddos.hdf using masci_tools, I see that except ORB:1,ind:1-9 all other values are zero. For example plot_keys=['ORB:2,ind:9'] shows a zero value. However, this is a Fe atom and should have a finite dz2 orbital dos. Any idea what could be wrong.

FYI, the fleur is compiled using parallel version of hdf5-1.8.21 with intel 2019 compilers. Any suggestion on the version of hdf5 and intel compiler to be used to compile?

Dr. Soumyajyoti Haldar (He/Him/His)
Postdoctoral Researcher | AG Heinze
Institut für Theoretische Physik und Astrophysik
Christian-Albrechts-Universität zu Kiel
Leibnizstraße 15 | 24098 Kiel | Germany

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#2 | RE: Orbital decomposed DOS value 0 datum

Thu Jun 29, 2023 3:42 pm

Thanks a lot for this bug report and the corresponding issue. It should be fixed in the current development version.

Hope this helps

Daniel

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Plot spin-dependent Rashba effect � � .bxsf file