[Wien] Characters of atoms in the fold2bloch bands.

[Oleg Rubel]

Maybe it is a good time to clear up something for my understanding. So 
far, fold2Bloch processes case.vectorsoup/dn files independently. In 
reality, each eigenstate is a combination of two channels (up/dn) as 
shown on the 3rd slide in this nice presentation by Robert
http://susi.theochem.tuwien.ac.at/events/ws2015/rolask_rela.pdf

The question is: How to properly add results for Bloch spectral weights 
from both up/dn chanels?

Perhaps we should take into account the relative contributiuon of up/dn 
components. I am not sure if this number is outputed anywhere for each 
state in WIEN2k? There was a discussion about spin projections (Sx, Sy, 
Sz) 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19688.html
but it is not the same.

Should we be concerned about this only when we do "runsp_lapw -so" and 
not "run_lapw -so"?

Any coments/ideas are welcome :)

Best regards
Oleg


On 2020-05-12 9:25 p.m., Артем Тарасов wrote:
> Hello Oleg,
> 
> yes, I am. The systems with SOC are the main field of my interests.
> 
> Initially I was attempting to include QTL-information in unfolded bands 
> exactly for their studying.
> 
> So now I use the results of fold2bloch for the case.vectorsoup(dn) 
> files, as well as the “x lapw2 -up (-dn) -qtl -so” procedure and its 
> output files: case.qtlup and case.qtldn.
> 
> It also allow me to see a realistic picture for spin-polarized bands, 
> that was unable with using only the lapwso output.
> 
> Sincerely yours,
> 
> Artem Tarasov
> 
> Department of Solid State Electronics
> 
> Saint Petersburg State University.
>