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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