#1 XMCD spectrum by kirill 13.04.2022 05:01

Hello,

Is the MCD mode described at https://www.flapw.de/MaX-6.0/documentati...matrix-elements operational? I tried setting

<output dos="T" ...>
<magneticCircularDichroism mcd="T" ...>

but the resulting banddos.hdf file does not have an MCD group.

Thanks,
Kirill

#2 RE: XMCD spectrum by Gregor 20.04.2022 03:40

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:

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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?

#3 RE: XMCD spectrum by kirill 22.04.2022 21:50

Dear Gregor,

The MCD group is missing in my banddos.hdf file. I've initially checked this with h5ls -r, but your command also gives "NOT FOUND."

Could you please point me to the input file for that automated test, or just attach it here?

Thanks,
Kirill

#4 RE: XMCD spectrum by Gregor 23.04.2022 12:17

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.

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