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: rub...@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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