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<p class="MsoNormal">Hi, <o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">As Fabien mentioned, for SOC+U, you should not run<o:p></o:p></p>
<p class="MsoNormal">"lapw1 -up -band -orb -so" . Instead, you have a few steps<o:p></o:p></p>
<p class="MsoNormal">lapw1 -up -band<o:p></o:p></p>
<p class="MsoNormal">lapw1 -dn -band<o:p></o:p></p>
<p class="MsoNormal">lapwso -up -orb -band<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">That is, you add the orb option to the lapwso step.<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">For in1c file, if you can run through runsp_lapw -so -orb etc., you can check if the option -c is on for the lapw1 step.
<o:p></o:p></p>
<p class="MsoNormal">Of course, if the system has the inversion symmetry after you accept the struct file from init_so_lapw for spin polarized case, you can still check that file to see if that file shows the breaking of inversion symmetry.
<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"><b><span style="font-size:12.0pt;color:black">From: </span></b><span style="font-size:12.0pt;color:black">Wien <wien-bounces@zeus.theochem.tuwien.ac.at> on behalf of Luc Fruchter <luc.fruchter@u-psud.fr><br>
<b>Reply-To: </b>A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at><br>
<b>Date: </b>Thursday, April 23, 2020 at 8:25 AM<br>
<b>To: </b>"wien@zeus.theochem.tuwien.ac.at" <wien@zeus.theochem.tuwien.ac.at><br>
<b>Subject: </b>[EXTERNAL] [Wien] case.in1c missing for a centrosymmetric case doing U+SO<o:p></o:p></span></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<pre>>When SO is activated, this is lapwso (and not lapw1) which adds the U-potential <o:p></o:p></pre>
<pre>>to the Hamiltonian matrix (have a look at the file :log).<o:p></o:p></pre>
<pre><o:p> </o:p></pre>
<pre>Thanks for rectifying (you probably mean 'adds SO'). I should have written for the actual scheme<o:p></o:p></pre>
<pre>"lapw1 -up -band -orb -so" which may be, from U.G. program flow in p.44, has lapw1 call lapwso by itself ?<o:p></o:p></pre>
<pre>Still, I do not understand this requirement for case.in1c file from lapw1 ?<o:p></o:p></pre>
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