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<p>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:<br>
</p>
"Note: it does not make sense to run x w2w -so without either -up or
-dn;"<br>
<br>
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<br>
<br>
init -b -sp<br>
runsp<br>
initso<br>
runsp -so<br>
<br>
before doing the wien2wannier calculation [3]. This implies using a
counterpart scf calculation for a non-spin polarized with spin orbit
coupling calculation.<br>
<br>
As you probably know, a non-spin polarized with spin orbit coupling
scf calculation could be done with something like<br>
<br>
init -b<br>
run<br>
initso<br>
run -so<br>
<br>
However, the wien2wannier article [4] seems to suggest that spin
orbit calculations done with it must be spin polarized:<br>
<br>
"Spin-orbit calculation must be run as formally spin-polarized even
if the polarization is zero."<br>
<br>
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].<br>
<br>
The accepted scf procedure for wien2wannier [7] seems to be to use
runsp_c instead:<br>
<br>
init -b -sp<br>
runsp_c<br>
initso<br>
runsp_c -so<br>
<br>
[1]
<a class="moz-txt-link-freetext" href="https://github.com/wien2wannier/wien2wannier/releases/download/v2.0.0/wien2wannier_userguide.pdf">https://github.com/wien2wannier/wien2wannier/releases/download/v2.0.0/wien2wannier_userguide.pdf</a><br>
[2]
<a class="moz-txt-link-freetext" href="http://wien.zeus.theochem.tuwien.ac.narkive.com/lEYFiNqR/error-in-wien2wannier-for-spin-orbit-coupling-case">http://wien.zeus.theochem.tuwien.ac.narkive.com/lEYFiNqR/error-in-wien2wannier-for-spin-orbit-coupling-case</a><br>
[3]
<a class="moz-txt-link-freetext" href="https://github.com/wien2wannier/wien2wannier/wiki/wien2wannier-with-SOC">https://github.com/wien2wannier/wien2wannier/wiki/wien2wannier-with-SOC</a><br>
[4] <a class="moz-txt-link-freetext" href="https://arxiv.org/abs/1004.3934v1">https://arxiv.org/abs/1004.3934v1</a><br>
[5]
<a class="moz-txt-link-freetext" href="http://wien.zeus.theochem.tuwien.ac.narkive.com/uipUZHQ4/wien2wannier-for-non-spinpolarized-soc-cases">http://wien.zeus.theochem.tuwien.ac.narkive.com/uipUZHQ4/wien2wannier-for-non-spinpolarized-soc-cases</a><br>
[6]
<a class="moz-txt-link-freetext" href="http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf">http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf</a><br>
[7]
<a class="moz-txt-link-freetext" href="http://zeus.theochem.tuwien.ac.at/pipermail/wien/2014-December/022086.html">http://zeus.theochem.tuwien.ac.at/pipermail/wien/2014-December/022086.html</a><br>
<br>
<div class="moz-cite-prefix">On 1/2/2018 1:50 AM, Sahra Sahraii
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:1433985554.7387429.1514883019860@mail.yahoo.com">
<div style="font-family:Helvetica Neue, Helvetica, Arial,
sans-serif;font-size:13px;">
<div style="font-family:Helvetica Neue, Helvetica, Arial,
sans-serif;font-size:13px;">
<div>Dear wien2k users and developer</div>
<div><br>
</div>
<div>
<div>I have a question regarding to wien2wannier with soc,
but without sp. </div>
<div><br>
</div>
<div>I found the work flow in Wien2wannier user guide for
spin-orbit coupling :</div>
<div><br>
</div>
<div>
<pre><code>$ 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</code></pre>
</div>
<div>
<div> I wonder that for considering spin orbit coupling I
also should consider spin up and down.</div>
<div>1) Is it necessary to add up and dn in the above
commands.</div>
<div><br>
</div>
<div>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? <br>
</div>
<div>Thank you in advance</div>
<div>Best</div>
<div>Sahraii<br>
</div>
</div>
</div>
</div>
</div>
</blockquote>
<br>
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