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<p>See the documentation at the two links:</p>
<p><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></p>
<p><a class="moz-txt-link-freetext" href="http://susi.theochem.tuwien.ac.at/reg_user/textbooks/wien2wannier_userguide.pdf">http://susi.theochem.tuwien.ac.at/reg_user/textbooks/wien2wannier_userguide.pdf</a>
(page 5 of section "2.1 w2w — compute overlaps")<br>
</p>
<p>From that documentation, it looks like you may need to use "x
wannier90 -so" instead of "x wannier90 <font color="#ff0000">-up</font>
-so".<br>
</p>
<p>Below, you have:</p>
<p>(x) w2w -up -so -p -> Believe this creates case.amnup<br>
(x) w2w -dn -so -p -> Believe this creates case.amndn</p>
<p>(x) wannier90 -so -> Believe this combines case.amnup and
case.amndn into case.amn<br>
</p>
<p>(x) wannier90 <font color="#ff0000">-up</font> -so -> Perhaps
the <font color="#ff0000">-up</font> here tells the program to
only use case.amnup giving the "not the right number of Wannier
functions" since it would be missing the data from case.amndn.<br>
</p>
<div class="moz-cite-prefix">On 3/26/2019 2:56 AM, Peram sreenivasa
reddy wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CAC0U+wW1_6b6a2vyo4iJr0gPnYHSgUinuBozQpn0=uJnYutt6A@mail.gmail.com">
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<div class="gmail_default" style="color:rgb(0,0,255)">Dear
Wien2k,</div>
<div class="gmail_default" style="color:rgb(0,0,255)"><br>
</div>
<div class="gmail_default" style="color:rgb(0,0,255)">I have
successfully completed scf, band and dos calculations with
AFM+SOC+U.</div>
<div class="gmail_default" style="color:rgb(0,0,255)">The
flow of commands to initiate the wannier90 calculations
are </div>
<div class="gmail_default" style="color:rgb(0,0,255)">>
(init_w2w) options: -up -so<br>
</div>
<div class="gmail_default" style="color:rgb(0,0,255)">
<div class="gmail_default">> (x) kgen -fbz</div>
<div class="gmail_default">> (x) wannier90 -pp</div>
<div class="gmail_default">> (x) lapw1 -up -orb -p<br>
</div>
<div class="gmail_default">> (x) lapw1 -dn -orb -p</div>
<div class="gmail_default">> (x) lapwso -up -orb -p</div>
<div class="gmail_default">> (x) w2w -up -so -p</div>
<div class="gmail_default">> (x) w2w -dn -so -p</div>
<div class="gmail_default">> (x) wannier90 <font
color="#ff0000">-up</font> -so<br>
</div>
<div class="gmail_default">> (x) -f super w2waddsp</div>
<div class="gmail_default">All the steps went fine except
(x) wannier90 -up -so, where got </div>
<div class="gmail_default">"Exiting.......</div>
<div class="gmail_default"> super.amn has not the right
number of Wannier functions" </div>
<div class="gmail_default"><br>
</div>
<div class="gmail_default">error in case.wout file.</div>
<div class="gmail_default"><br>
</div>
<div class="gmail_default">Please let me know the flow of
commands for AFM+SOC+U case. I am thinking the commands
flow may be wrong.</div>
<div class="gmail_default"><br>
</div>
<div class="gmail_default">Thanking you.</div>
<div class="gmail_default"><br>
</div>
</div>
<div><br>
</div>
-- <br>
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<div><i>P.V.SREENIVASA REDDY</i></div>
<div><i>Post Doctoral Research Fellow</i></div>
<div><i>Department of Physics, </i></div>
<div><i>Physics Building 2,</i></div>
<div><i>NCKU, Tainan, Taiwan</i></div>
</div>
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</div>
</div>
</div>
</blockquote>
<blockquote type="cite"
cite="mid:CAC0U+wW1_6b6a2vyo4iJr0gPnYHSgUinuBozQpn0=uJnYutt6A@mail.gmail.com"></blockquote>
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