Dear Prof. Blaha,
thanks for the quick response, that clears things up for me!
My struct file is correct and shows the right multiplicities and so does my
actual .qtl file. The header shown in the email is erroneous because I
copy-pasted it line by line from a terminal window where I couldn't
You are actually interpreting everything correctly. The only thing:
The "tot" column (3) contains the multiplicity, while the l=0,1,...
contributions don't, they are for a single atom.
So I'm claiming that the header in your file shows wrong multiplicity:
JATOM 1 MULT= 1 ISPLIT= 4
Dear wien2k users,
I've been successfully using the program `spaghetti` to create
band-character plots (as described in sec. 8.20 of the userguide).
Now I would be interested in comparing and quantifying characters of
different orbitals for specific bands (e.g. "This band has 50% orbital X
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