Dear kirill,

While we did not use the MCD feature in practice lately, one of our automatized tests should be sensitive to this feature. So it may be very operational, but I would always have a look at whether the results make sense.

Performing the automatized test by hand also yields a banddos.hdf file that seems to have the related contents:

gregor@analyticalEngine:~/Fleur-git-dev-2/test$ h5ls banddos.hdf/MCD/DOS
At1NC10cir               Dataset {2, 1321}
At1NC10neg               Dataset {2, 1321}
At1NC10pos               Dataset {2, 1321}
At1NC1cir                Dataset {2, 1321}
At1NC1neg                Dataset {2, 1321}
[...]
 
 

Please have a look at the location in the hdf5 file I specified in the h5ls command. Maybe you were expecting it somewhere else?

This is a two-stage test. The input files for this are found in the fleur/tests/inputfiles/CoMCDXML/ subdirectory of your Fleur folder. The first part of the test is run with the inp.xml file, then its content is replaced by the content of the inp2.xml file and Fleur ist started again. After the 2nd stage you should have the banddos.hdf file with the related output available.