[Wien] Characters of atoms in the fold2bloch bands.

[Peter Blaha]

With SO there is only ONE band structure with twice as many eigenvalues 
and in principle each eigenvalue can be a combination of spin-up and dn.

Of course, the spectral weight for up or dn channels could be different, 
since the up and dn contributions could be very different (nearly zero) 
in some cases.

Eventually one could simply add the spectral weights, but probably one 
should weight them by the spin-up/dn norms in the case.normsoup/dn 
files. In that way one would get a proper representation (and eg. a 
small spectral weight in spin-dn does not matter if also its norm is 
small, i.e. if this eigenvalue is mainly spin-up.


Am 13.05.2020 um 20:33 schrieb 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.
>>
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-- 
Peter Blaha
Inst.Materials Chemistry
TU Vienna
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