[Wien] wien2wannier with SOC but without sp

Sahra Sahraii sahraii1900 at yahoo.com
Tue Jan 2 09:50:19 CET 2018


Dear wien2k users and developer
I have a question regarding to wien2wannier with soc, but without sp. 
I found the  work flow in Wien2wannier user guide  for spin-orbit coupling :
$ prepare_w2wdir W
$ init_w2w -up
...
> findbands -so -all -1 1 (13:30:56)
> write_inwf -f W     (13:31:01)
...
> minimal and maximal band indices [Nmin Nmax]? 41 46
> next proj. (6 to go; Ctrl-D if done)? 1:dt2g
added 3 projections: 2:dxy,dxz,dyz
> next proj. (3 to go; Ctrl-D if done)? 1:dt2g
added 3 projections: 2:dxy,dxz,dyz

--> 6 bands, 6 initial projections
...
$ x lapw1; x lapwso
$ x w2w -so -up; w2w -so -dn
$ x wannier90 -so I wonder that for considering spin orbit coupling I also should consider spin up and down.Is it necessary to add up and dn in the above commands.
I also wants to know  if   I should do a converged  so Wien2k calculation  before running wien2wannier  or I  should do a non so calculation? 
Thank you in advanceBestSahraii







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