[Wien] initial projections with spin-orbit coupling for wien2wannier?

Xu Wenhu xuwh02 at gmail.com
Wed May 6 19:34:46 CEST 2015


Dear All,

I am using wien2wannier to find MLWF for Sr2IrO4, as demonstrated in the paper:
J. Kuneš, R. Arita, P. Wissgott, A. Toschi, H. Ikeda, K. Held, Comp.
Phys. Commun. 181, 1888 (2010)

I have read the thread in
<http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg11584.html>,
but I still have following questions:

1. Is it possible to mix spin-up and -dn components in the 'case.inwf'
file to have the Jeff=1/2
orbitals as the trial function? I notice there are only LM components
in 'case.inwf' and no options
for the spin sector.

2. If not possible to mix spin-sectors in 'case.inwf', do I need to
repeat each LM projector  when using 'init_w2w' so there will be two
for each of them in 'case.inwf' and 'case.win'?
    Should I also execute BOTH 'init_w2w -up'  and  'init_w2w -dn' for
a non-spin polarized calculation?

Thank you for your attention!

Best regards,
Wenhu Xu


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