Dear Fleur community,

I am currently interested in plotting an orbital resolved DOS using masci-tools. Unfortunately, when I use the FleurORBCOMP hdf5 reader and suggest my banddos.hdf file, python complains that some parameters are not specified:

HDF5 input file /home/adriano/.config/calculations/Max5/Work/no_soc/O_top_Fe/HfO2_fe_Interface_setup0/relax6/DOS/banddos.hdf has no Dataset at /Orbcomp/DOS/energyGrid.

Do I need to specify a special DOS mode calculation in the inp.xml file? Sorry for the rather basic question, but I can't seem to figure it out from the documentation alone!

Best,

Adriano

Hello Adriano,

For the calculation of the orbital decomposed DOS you need to add the switch

orbcomp="T"
 

to the banddos input like described here
https://www.flapw.de/MaX-5.1/documentati...omposed-charges

If you're still getting the same error or you already did this could you please provide the input file you used? If you are having other trouble with the plotting in
masci-tools you can also post your issues in the masci-tools github repository (e.g. as a comment to this issue https://github.com/JuDFTteam/masci-tools/issues/75).
The plotting of other kinds of DOS is not tested well at the moment so issues could appear.

Best,

Henning

Dear Henning,

After following the instructions and adding orbcomp="T" the calculation worked fine. Thanks a lot: if other issues arise using masci-tools, I will make sure to open a thread on the git repository.

Thanks a lot!

Adriano