[Wien] Characters of atoms in the fold2bloch bands.

[Oleg Rubel]

Changes discussed below (proper weighted mixing of up/dn spin channels 
when SO coupling is enabled) are now implemented in a new version of 
fold2Bloch: https://github.com/rubel75/fold2Bloch-Wien2k

Note: new '-so' execution option and changes in compilation.

gfortran is not tested. Reports are welcome :)

Thanks
Oleg

-- 
Oleg Rubel (PhD, PEng)
Department of Materials Science and Engineering
McMaster University
JHE 359, 1280 Main Street West, Hamilton, Ontario L8S 4L8, Canada
Email: rubelo at mcmaster.ca
Tel: +1-905-525-9140, ext. 24094
Web: http://olegrubel.mcmaster.ca

On 2020-05-14 9:49 a.m., Oleg Rubel wrote:
> Thank you very much, Peter, for pointing the way!
> 
> case.normsoup/dn is exactly what we need. I just looked up the norms for 
> the valence band edge of GaAs (x4 degenerate states at Gamma). Here they 
> are from case.normsoup
> 
> 0.907085541766E+00  0.433544748129E+00  0.499707182587E+00 
> 0.159662527518E+00
> 
> and case.normsodn
> 
> 0.929144582341E-01  0.566455251871E+00  0.500292817413E+00 
> 0.840337472482E+00
> 
> Pairs add up to 1 as expected for a norm. Each spin channel adds up to 2 
> indicating no dominant up/dn component (something I would expect for 
> GaAs). But individual norms can be very different from 0.5, which needs 
> an action.
> 
>> 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.
> 
> This can certainly be done, but it would be convenient if fold2Bloch can 
> do it "under the hood". Files case.vectorsoup, case.vectorsodn, 
> case.normsoup can be read simultaneously producing a single output file.
> 
> Best regards
> Oleg
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