[Wien] wien2wannier with SOC but without sp

[Gavin Abo]

Regarding your question 1) below, yes, it is necessary to add the -up 
and -dn to the "x w2w -so" command as the Wien2Wannier 2.0 User’s Guide 
says on page 5:

"Note: it does not make sense to run x w2w -so without either -up or -dn;"

Regarding your question 2) below, in the thread of posts for a 
wien2wannier spin polarized with spin orbit coupling calculation [2], it 
looks like they did a converged scf calculation with

init -b -sp
runsp
initso
runsp -so

before doing the wien2wannier calculation [3].  This implies using a 
counterpart scf calculation for a non-spin polarized with spin orbit 
coupling calculation.

As you probably know, a non-spin polarized with spin orbit coupling scf 
calculation could be done with something like

init -b
run
initso
run -so

However, the wien2wannier article [4] seems to suggest that spin orbit 
calculations done with it must be spin polarized:

"Spin-orbit calculation must be run as formally spin-polarized even if 
the polarization is zero."

However, while it might be possible to “mimick” a spin polarized 
calculation similar to what is described for a optic calculation in 
section "8.17.1 Execution" on page 177 in the WIEN2k 17.1 usersguide [6].

The accepted scf procedure for wien2wannier [7] seems to be to use 
runsp_c instead:

init -b -sp
runsp_c
initso
runsp_c -so

[1] 
https://github.com/wien2wannier/wien2wannier/releases/download/v2.0.0/wien2wannier_userguide.pdf
[2] 
http://wien.zeus.theochem.tuwien.ac.narkive.com/lEYFiNqR/error-in-wien2wannier-for-spin-orbit-coupling-case
[3] https://github.com/wien2wannier/wien2wannier/wiki/wien2wannier-with-SOC
[4] https://arxiv.org/abs/1004.3934v1
[5] 
http://wien.zeus.theochem.tuwien.ac.narkive.com/uipUZHQ4/wien2wannier-for-non-spinpolarized-soc-cases
[6] http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf
[7] 
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2014-December/022086.html

On 1/2/2018 1:50 AM, Sahra Sahraii wrote:
> 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.
> 1) Is it necessary to add up and dn in the above commands.
>
> 2) 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 advance
> Best
> Sahraii

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