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<p>No, without SO there is no spin-mixing. They are absolutely
independent of each other.</p>
<p>Put a k-point into case.klist_band; x lapw1 -up -band; x lapw1
-dn -band; x lapw2 -up -band; x lapw2 -dn -band</p>
<p>and you can plot the spin-density of this k-point using xcrysden
or x lapw5 -up with the proper in5 file.</p>
<p><br>
</p>
<div class="moz-cite-prefix">Am 13.05.2022 um 09:13 schrieb Ruoshi
Jiang:<br>
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<p class="MsoNormal">Dear Sir,</p>
<p class="MsoNormal">Thanks for the kind reply,<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">But how to calculate the spin density from
those k points using the time inversion symmetry? <o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Will the spin up and spin dn channel mix
together? I am a little confuse about that.<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Looking forward to your reply.<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Thanks,<o:p></o:p></p>
<p class="MsoNormal">Rossie<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal" style="border:none;padding:0in"><b>From:
</b><a href="mailto:pblaha@theochem.tuwien.ac.at"
moz-do-not-send="true">Peter Blaha</a><br>
<b>Sent: </b>Friday, May 13, 2022 2:47 PM<br>
<b>To: </b><a href="mailto:wien@zeus.theochem.tuwien.ac.at"
moz-do-not-send="true" class="moz-txt-link-freetext">wien@zeus.theochem.tuwien.ac.at</a><br>
<b>Subject: </b>Re: [Wien] No inversion symmetry in
magnetic case?</p>
</div>
<p class="MsoNormal"><o:p> </o:p></p>
<p>Without spin-orbit coupling, magnetism is NOT connected to
the lattice. You should not think about a magnetization
"direction", you may just think about majority and minority
spin (or alpha and beta), which are not affected by spatial
symmetry operations, but you should not think about a
"z-direction" and a possible flip of this direction.</p>
<p>You can always check your calculations using x kgen -fbz
or x kgen -so and compare the results with a calculation with
just x kgen (always with the identical k-mesh).</p>
<div>
<p class="MsoNormal">Am 13.05.2022 um 08:36 schrieb Ruoshi
Jiang:<o:p></o:p></p>
</div>
<blockquote style="margin-top:5.0pt;margin-bottom:5.0pt">
<p class="MsoNormal">Dear Sir,<o:p></o:p></p>
<p class="MsoNormal"> <o:p></o:p></p>
<p class="MsoNormal">We can add the time inversion symmetry to
generate the kgen when we don’t have the inversion symmetry.<o:p></o:p></p>
<p class="MsoNormal"> <o:p></o:p></p>
<p class="MsoNormal">I know it’s same when non-magnetic case.<o:p></o:p></p>
<p class="MsoNormal"> <o:p></o:p></p>
<p class="MsoNormal">But in magnetic case, the time inversion
symmetry will flip the spin direction, which is not same as
the inversion symmetry. <o:p></o:p></p>
<p class="MsoNormal"> <o:p></o:p></p>
<p class="MsoNormal">Can we do it the same way?<o:p></o:p></p>
<p class="MsoNormal"> <o:p></o:p></p>
<p class="MsoNormal">In the userguide, it said the magnetic +
soc is not available, what about the pure magnetic case?<o:p></o:p></p>
<p class="MsoNormal"> <o:p></o:p></p>
<p class="MsoNormal">Kind Regards<o:p></o:p></p>
<p class="MsoNormal">Rossie<o:p></o:p></p>
<p class="MsoNormal"> <o:p></o:p></p>
<p class="MsoNormal"><br>
<br>
<o:p></o:p></p>
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<pre>Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna</pre>
<pre>Phone: +43-158801165300</pre>
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Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email: <a class="moz-txt-link-abbreviated" href="mailto:peter.blaha@tuwien.ac.at">peter.blaha@tuwien.ac.at</a>
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